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NCID-ZINC04945769

 MMsINC code: MMs02417504
Type: Neutral
Formula: C19H28O2
SMILES:   OC1C2(C(CC1=O)C1C(CC2)C2(C(CC1)CC=CC2)C)C
InChI:   InChI=1/C19H28O2/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h3-4,12-15,17,21H,5-11H2,1-2H3/t12-,13+,14+,15+,17+,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.431 g/mol  logS: -5.26939  SlogP: 3.7351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16731  Sterimol/B1: 2.07664  Sterimol/B2: 4.16271  Sterimol/B3: 4.26204
  Sterimol/B4: 5.08546  Sterimol/L: 14.1989 
 
 Surface and Volume Properties
  Accessible surface: 481.747  Positive charged surface: 341.989  Negative charged surface: 139.757  Volume: 297.875
  Hydrophobic surface: 339.658  Hydrophilic surface: 142.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.