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PUBCHEM-ZINC02047998

 MMsINC code: MMs02865648
Type: Ionized
Formula: C12H14NO3-
SMILES:   O=C([O-])c1ccc(cc1)CC(NC(=O)C)C
InChI:   InChI=1/C12H15NO3/c1-8(13-9(2)14)7-10-3-5-11(6-4-10)12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)/p-1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.248 g/mol  logS: -2.1569  SlogP: 0.11717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154419  Sterimol/B1: 2.54335  Sterimol/B2: 3.72089  Sterimol/B3: 3.75787
  Sterimol/B4: 6.6189  Sterimol/L: 12.4823 
 
 Surface and Volume Properties
  Accessible surface: 447.313  Positive charged surface: 245.536  Negative charged surface: 201.777  Volume: 217.375
  Hydrophobic surface: 295.583  Hydrophilic surface: 151.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02865647
PUBCHEM-ZINC02047998