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PUBCHEM-ZINC05613693

 MMsINC code: MMs03324632
Type: Ionized
Formula: C19H21O2-
SMILES:   O=C([O-])c1c2CC(CCc2cc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C19H22O2/c1-19(2,3)14-9-8-13-10-12-6-4-5-7-15(12)17(18(20)21)16(13)11-14/h4-7,10,14H,8-9,11H2,1-3H3,(H,20,21)/p-1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.375 g/mol  logS: -7.42973  SlogP: 3.35424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615763  Sterimol/B1: 2.02933  Sterimol/B2: 4.62896  Sterimol/B3: 4.73578
  Sterimol/B4: 4.96639  Sterimol/L: 15.0622 
 
 Surface and Volume Properties
  Accessible surface: 518.024  Positive charged surface: 289.974  Negative charged surface: 215.651  Volume: 291.875
  Hydrophobic surface: 402.547  Hydrophilic surface: 115.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03324631
PUBCHEM-ZINC05613693