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PUBCHEM-ZINC05383697

 MMsINC code: MMs03253707
Type: Ionized
Formula: C10H14NO2-
SMILES:   O=C([O-])C(n1cccc1)C(C)(C)C
InChI:   InChI=1/C10H15NO2/c1-10(2,3)8(9(12)13)11-6-4-5-7-11/h4-8H,1-3H3,(H,12,13)/p-1/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.227 g/mol  logS: -0.91092  SlogP: 0.9207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320132  Sterimol/B1: 3.6914  Sterimol/B2: 3.82752  Sterimol/B3: 4.09884
  Sterimol/B4: 4.42939  Sterimol/L: 10.519 
 
 Surface and Volume Properties
  Accessible surface: 370.129  Positive charged surface: 202.104  Negative charged surface: 168.025  Volume: 187.25
  Hydrophobic surface: 237.229  Hydrophilic surface: 132.9
 
 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:


MMs03253706
PUBCHEM-ZINC05383697