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PUBCHEM-ZINC05641248

 MMsINC code: MMs03332431
Type: Ionized
Formula: C10H12NO5-
SMILES:   OC1C=CC=C(C(OC(C(=O)[O-])C)=O)C1N
InChI:   InChI=1/C10H13NO5/c1-5(9(13)14)16-10(15)6-3-2-4-7(12)8(6)11/h2-5,7-8,12H,11H2,1H3,(H,13,14)/p-1/t5-,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=45.5991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.208 g/mol  logS: -1.2411  SlogP: -2.1476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147795  Sterimol/B1: 2.99078  Sterimol/B2: 3.33757  Sterimol/B3: 3.95344
  Sterimol/B4: 5.26503  Sterimol/L: 11.9474 
 
 Surface and Volume Properties
  Accessible surface: 425.496  Positive charged surface: 239.131  Negative charged surface: 186.365  Volume: 202.625
  Hydrophobic surface: 179.95  Hydrophilic surface: 245.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03332430
PUBCHEM-ZINC05641248