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NCID-ZINC04806205

MMsINC code: MMs02409105

Type: Neutral
Formula: C20H30O2
SMILES:   Oc1cc2c(cc1C(C)C)CCC1C(CCCC12C)(CO)C
InChI:   InChI=1/C20H30O2/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h10-11,13,18,21-22H,5-9,12H2,1-4H3/t18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=146.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -5.49758  SlogP: 4.51817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119692  Sterimol/B1: 3.02563  Sterimol/B2: 3.67783  Sterimol/B3: 4.85672
  Sterimol/B4: 5.03292  Sterimol/L: 14.759 
 
 Surface and Volume Properties
  Accessible surface: 535.274  Positive charged surface: 387.29  Negative charged surface: 147.983  Volume: 318.125
  Hydrophobic surface: 377.357  Hydrophilic surface: 157.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.