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PUBCHEM-ZINC06061943

 MMsINC code: MMs03518585
Type: Ionized
Formula: C10H10NO3-
SMILES:   O=C(N)C(CC(=O)[O-])c1ccccc1
InChI:   InChI=1/C10H11NO3/c11-10(14)8(6-9(12)13)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,14)(H,12,13)/p-1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.58876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.194 g/mol  logS: -1.71124  SlogP: -0.6045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204736  Sterimol/B1: 3.61397  Sterimol/B2: 3.84514  Sterimol/B3: 4.17485
  Sterimol/B4: 4.50105  Sterimol/L: 11.3978 
 
 Surface and Volume Properties
  Accessible surface: 381.635  Positive charged surface: 203.311  Negative charged surface: 178.324  Volume: 177.25
  Hydrophobic surface: 212.011  Hydrophilic surface: 169.624
 
 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:


MMs03518584
PUBCHEM-ZINC06061943