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PUBCHEM-ZINC06031940

 MMsINC code: MMs03504610
Type: Ionized
Formula: C19H23O2-
SMILES:   O=C([O-])\C=C\1/CCc2c(ccc(c2)C2CCCCC2)C/1C
InChI:   InChI=1/C19H24O2/c1-13-15(12-19(20)21)7-8-17-11-16(9-10-18(13)17)14-5-3-2-4-6-14/h9-14H,2-8H2,1H3,(H,20,21)/p-1/b15-12+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.391 g/mol  logS: -6.66095  SlogP: 3.46027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850337  Sterimol/B1: 2.37806  Sterimol/B2: 2.88501  Sterimol/B3: 4.41985
  Sterimol/B4: 6.05273  Sterimol/L: 16.4182 
 
 Surface and Volume Properties
  Accessible surface: 539.901  Positive charged surface: 361.491  Negative charged surface: 178.41  Volume: 296.625
  Hydrophobic surface: 421.867  Hydrophilic surface: 118.034
 
 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:


MMs03504609
PUBCHEM-ZINC06031940