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PUBCHEM-ZINC05845978

 MMsINC code: MMs03413598
Type: Ionized
Formula: C12H14NO3-
SMILES:   O=C(N(CC)CC)c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.248 g/mol  logS: -2.30929  SlogP: 0.5321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11308  Sterimol/B1: 3.20196  Sterimol/B2: 3.37638  Sterimol/B3: 3.5651
  Sterimol/B4: 5.33413  Sterimol/L: 13.1786 
 
 Surface and Volume Properties
  Accessible surface: 433.695  Positive charged surface: 243.084  Negative charged surface: 190.611  Volume: 220.375
  Hydrophobic surface: 276.061  Hydrophilic surface: 157.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03413597
PUBCHEM-ZINC05845978