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PUBCHEM-ZINC06437092

 MMsINC code: MMs03727490
Type: Neutral
Formula: C30H48O2
SMILES:   OC1CC(C(CCC=C(C)C)C)C2(CC=C3C(=CCC4C(C)(C)C(O)CCC34C)C12C)C
InChI:   InChI=1/C30H48O2/c1-19(2)10-9-11-20(3)23-18-26(32)30(8)22-12-13-24-27(4,5)25(31)15-16-28(24,6)21(22)14-17-29(23,30)7/h10,12,14,20,23-26,31-32H,9,11,13,15-18H2,1-8H3/t20-,23+,24-,25-,26-,28+,29+,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.712 g/mol  logS: -7.22557  SlogP: 7.2259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871324  Sterimol/B1: 3.33737  Sterimol/B2: 4.03835  Sterimol/B3: 4.39448
  Sterimol/B4: 8.63579  Sterimol/L: 17.3824 
 
 Surface and Volume Properties
  Accessible surface: 717.745  Positive charged surface: 510.899  Negative charged surface: 206.846  Volume: 477
  Hydrophobic surface: 524.189  Hydrophilic surface: 193.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.