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PUBCHEM-ZINC05139191

 MMsINC code: MMs03211180
Type: Ionized
Formula: C10H12NO3-
SMILES:   O(CCC)c1ccc(cc1N)C(=O)[O-]
InChI:   InChI=1/C10H13NO3/c1-2-5-14-9-4-3-7(10(12)13)6-8(9)11/h3-4,6H,2,5,11H2,1H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.21 g/mol  logS: -1.91497  SlogP: 0.4211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186112  Sterimol/B1: 2.38369  Sterimol/B2: 2.38375  Sterimol/B3: 3.48354
  Sterimol/B4: 5.13152  Sterimol/L: 14.1303 
 
 Surface and Volume Properties
  Accessible surface: 407.717  Positive charged surface: 253.379  Negative charged surface: 154.337  Volume: 187.75
  Hydrophobic surface: 239.911  Hydrophilic surface: 167.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03211179
PUBCHEM-ZINC05139191