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PUBCHEM-ZINC00346143

 MMsINC code: MMs02660340
Type: Ionized
Formula: C9H10NO3-
SMILES:   O(CC)c1cc(N)c(cc1)C(=O)[O-]
InChI:   InChI=1/C9H11NO3/c1-2-13-6-3-4-7(9(11)12)8(10)5-6/h3-5H,2,10H2,1H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.183 g/mol  logS: -1.7132  SlogP: 0.031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160051  Sterimol/B1: 2.38328  Sterimol/B2: 2.38387  Sterimol/B3: 3.73923
  Sterimol/B4: 4.43505  Sterimol/L: 12.847 
 
 Surface and Volume Properties
  Accessible surface: 379.041  Positive charged surface: 226.326  Negative charged surface: 152.715  Volume: 169.25
  Hydrophobic surface: 219.996  Hydrophilic surface: 159.045
 
 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:


MMs02660339
PUBCHEM-ZINC00346143