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PUBCHEM-ZINC00074013

 MMsINC code: MMs02631630
Type: Neutral
Formula: C20H30O3
SMILES:   OC1CC2C(=CC1(C=C)C)CCC1C(CCCC12C)(C(O)=O)C
InChI:   InChI=1/C20H30O3/c1-5-18(2)12-13-7-8-15-19(3,14(13)11-16(18)21)9-6-10-20(15,4)17(22)23/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23)/t14-,15-,16+,18+,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -3.95433  SlogP: 4.177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183242  Sterimol/B1: 2.2679  Sterimol/B2: 4.15048  Sterimol/B3: 5.05016
  Sterimol/B4: 6.05861  Sterimol/L: 15.1313 
 
 Surface and Volume Properties
  Accessible surface: 514.225  Positive charged surface: 356.62  Negative charged surface: 157.605  Volume: 323.875
  Hydrophobic surface: 318.444  Hydrophilic surface: 195.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02631631
PUBCHEM-ZINC00074013