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PUBCHEM-ZINC06232717

 MMsINC code: MMs03626290
Type: Neutral
Formula: C31H46O4
SMILES:   OC1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2=CC(CCC2(CC1)C)(C(OC)=O)C)=
CC3=O)C)C
InChI:   InChI=1/C31H46O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17-18,22-24,33H,9-16H2,1-8H3/t22-,23-,24+,27+,28-,29+,30-,31+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=272.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.705 g/mol  logS: -7.83372  SlogP: 6.4211  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123327  Sterimol/B1: 3.69484  Sterimol/B2: 3.7473  Sterimol/B3: 4.89498
  Sterimol/B4: 6.7546  Sterimol/L: 17.6774 
 
 Surface and Volume Properties
  Accessible surface: 694.487  Positive charged surface: 500.164  Negative charged surface: 194.323  Volume: 486.75
  Hydrophobic surface: 517.765  Hydrophilic surface: 176.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.