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PUBCHEM-ZINC04831222

 MMsINC code: MMs03177040
Type: Neutral
Formula: C20H30O4
SMILES:   OC1CC2CCC3C(C2(CC1)C)C(=O)CC1(C3CCC1C(O)=O)C
InChI:   InChI=1/C20H30O4/c1-19-8-7-12(21)9-11(19)3-4-13-14-5-6-15(18(23)24)20(14,2)10-16(22)17(13)19/h11-15,17,21H,3-10H2,1-2H3,(H,23,24)/t11-,12+,13-,14+,15+,17+,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.456 g/mol  logS: -3.78371  SlogP: 3.2698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15575  Sterimol/B1: 2.00704  Sterimol/B2: 3.84239  Sterimol/B3: 5.1446
  Sterimol/B4: 5.97426  Sterimol/L: 13.949 
 
 Surface and Volume Properties
  Accessible surface: 515.212  Positive charged surface: 366.542  Negative charged surface: 148.67  Volume: 324.625
  Hydrophobic surface: 343.077  Hydrophilic surface: 172.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03177041
PUBCHEM-ZINC04831222