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PUBCHEM-ZINC00109285

 MMsINC code: MMs02633128
Type: Neutral
Formula: C21H28O3
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C=C3)C)C(=O)C
InChI:   InChI=1/C21H28O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4-5,12,16-18,24H,6-11H2,1-3H3/t16-,17-,18+,19+,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.452 g/mol  logS: -4.27816  SlogP: 3.6144  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.200372  Sterimol/B1: 2.11962  Sterimol/B2: 3.00541  Sterimol/B3: 5.50968
  Sterimol/B4: 6.3768  Sterimol/L: 14.6 
 
 Surface and Volume Properties
  Accessible surface: 517.105  Positive charged surface: 331.741  Negative charged surface: 185.364  Volume: 325.125
  Hydrophobic surface: 378.72  Hydrophilic surface: 138.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.