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PUBCHEM-ZINC05221288

 MMsINC code: MMs03225014
Type: Neutral
Formula: C31H48O4
SMILES:   OC1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2CC(CCC2(CC1)C)(C(OC)=O)C)=C
C3=O)C)C
InChI:   InChI=1/C31H48O4/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/h17,20,22-24,33H,9-16,18H2,1-8H3/t20-,22+,23+,24-,27-,28+,29-,30+,31+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=269.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.721 g/mol  logS: -7.90986  SlogP: 6.501  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162361  Sterimol/B1: 3.27906  Sterimol/B2: 4.28568  Sterimol/B3: 5.35128
  Sterimol/B4: 6.21563  Sterimol/L: 18.0192 
 
 Surface and Volume Properties
  Accessible surface: 678.621  Positive charged surface: 498.724  Negative charged surface: 179.897  Volume: 489.875
  Hydrophobic surface: 511.645  Hydrophilic surface: 166.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.