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PUBCHEM-ZINC06067501

 MMsINC code: MMs03520450
Type: Neutral
Formula: C20H28O4
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(O)=O
InChI:   InChI=1/C20H28O4/c1-18-8-5-13(21)11-12(18)3-4-14-15(18)6-9-19(2)16(14)7-10-20(19,24)17(22)23/h11,14-16,24H,3-10H2,1-2H3,(H,22,23)/t14-,15+,16+,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.44 g/mol  logS: -4.45991  SlogP: 3.334  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178478  Sterimol/B1: 2.07291  Sterimol/B2: 3.68524  Sterimol/B3: 5.05668
  Sterimol/B4: 6.26218  Sterimol/L: 14.0728 
 
 Surface and Volume Properties
  Accessible surface: 508.148  Positive charged surface: 336.537  Negative charged surface: 171.611  Volume: 321
  Hydrophobic surface: 329.951  Hydrophilic surface: 178.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03520451
PUBCHEM-ZINC06067501