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NCID-ZINC01602145

 MMsINC code: MMs02255022
Type: Neutral
Formula: C19H22O3
SMILES:   O(C)c1cc2c(cc(cc2)C2CCCC2(CC(O)=O)C)cc1
InChI:   InChI=1/C19H22O3/c1-19(12-18(20)21)9-3-4-17(19)15-6-5-14-11-16(22-2)8-7-13(14)10-15/h5-8,10-11,17H,3-4,9,12H2,1-2H3,(H,20,21)/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.382 g/mol  logS: -5.69999  SlogP: 4.5969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132166  Sterimol/B1: 2.19546  Sterimol/B2: 4.99342  Sterimol/B3: 5.29045
  Sterimol/B4: 6.08584  Sterimol/L: 15.4218 
 
 Surface and Volume Properties
  Accessible surface: 525.363  Positive charged surface: 357.27  Negative charged surface: 160.197  Volume: 298.875
  Hydrophobic surface: 417.581  Hydrophilic surface: 107.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.