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APOLLO-ZINC00154283

 MMsINC code: MMs00044398
Type: Ionized
Formula: C9H12NO2-
SMILES:   O=C([O-])CC(n1cccc1)(C)C
InChI:   InChI=1/C9H13NO2/c1-9(2,7-8(11)12)10-5-3-4-6-10/h3-6H,7H2,1-2H3,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.2 g/mol  logS: -0.51474  SlogP: 0.6747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200564  Sterimol/B1: 2.38957  Sterimol/B2: 2.40011  Sterimol/B3: 4.92832
  Sterimol/B4: 5.03265  Sterimol/L: 10.9013 
 
 Surface and Volume Properties
  Accessible surface: 354.56  Positive charged surface: 190.009  Negative charged surface: 164.551  Volume: 171.375
  Hydrophobic surface: 215.757  Hydrophilic surface: 138.803
 
 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:


MMs00044397
APOLLO-ZINC00154283