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CHEMDIV-ZINC00771797

MMsINC code: MMs00858756

Type: Ionized
Formula: C13H12NO3-
SMILES:   O=C(CCC(=O)[O-])c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C13H13NO3/c1-8-13(11(15)6-7-12(16)17)9-4-2-3-5-10(9)14-8/h2-5,14H,6-7H2,1H3,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=31.5084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.243 g/mol  logS: -2.31321  SlogP: 1.18912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171836  Sterimol/B1: 2.37842  Sterimol/B2: 2.38175  Sterimol/B3: 2.47883
  Sterimol/B4: 6.81628  Sterimol/L: 14.6064 
 
 Surface and Volume Properties
  Accessible surface: 435.61  Positive charged surface: 227.833  Negative charged surface: 202.131  Volume: 221.625
  Hydrophobic surface: 285.867  Hydrophilic surface: 149.743
 
 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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MMs00858755
CHEMDIV-ZINC00771797