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PUBCHEM-ZINC03872863

 MMsINC code: MMs03081540
Type: Tautomer
Formula: C35H52O4
SMILES:   OC=1C2(C(=O)C(C)C)C(CCC=C(C)C)(C)C(CC(CC=C(C)C)(C2=O)C(=O)C=
1CC=C(C)C)CC=C(C)C
InChI:   InChI=1/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34-,35+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=392.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.797 g/mol  logS: -9.73336  SlogP: 8.9897  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.292811  Sterimol/B1: 2.14479  Sterimol/B2: 6.41652  Sterimol/B3: 8.73385
  Sterimol/B4: 8.85106  Sterimol/L: 18.3942 
 
 Surface and Volume Properties
  Accessible surface: 835.029  Positive charged surface: 563.227  Negative charged surface: 271.802  Volume: 568.125
  Hydrophobic surface: 724.894  Hydrophilic surface: 110.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs03081538
PUBCHEM-ZINC03872863