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CHEMBRIDGE-ZINC02840297

 MMsINC code: MMs00724232
Type: Ionized
Formula: C17H16NO2-
SMILES:   O=C([O-])c1cc2c3c(n(c2cc1)CC(C)C)cccc3
InChI:   InChI=1/C17H17NO2/c1-11(2)10-18-15-6-4-3-5-13(15)14-9-12(17(19)20)7-8-16(14)18/h3-9,11H,10H2,1-2H3,(H,19,20)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.32 g/mol  logS: -4.37607  SlogP: 3.0804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773354  Sterimol/B1: 2.31201  Sterimol/B2: 2.84379  Sterimol/B3: 4.40219
  Sterimol/B4: 8.43843  Sterimol/L: 13.6728 
 
 Surface and Volume Properties
  Accessible surface: 493.918  Positive charged surface: 258.042  Negative charged surface: 225.062  Volume: 268.875
  Hydrophobic surface: 367.74  Hydrophilic surface: 126.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00724231
CHEMBRIDGE-ZINC02840297