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IBS-ZINC02232976

 MMsINC code: MMs01810947
Type: Ionized
Formula: C10H12NO5-
SMILES:   o1cccc1CNC(CC(=O)[O-])C(OC)=O
InChI:   InChI=1/C10H13NO5/c1-15-10(14)8(5-9(12)13)11-6-7-3-2-4-16-7/h2-4,8,11H,5-6H2,1H3,(H,12,13)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=19.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.208 g/mol  logS: -1.42333  SlogP: -0.6828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466398  Sterimol/B1: 2.44125  Sterimol/B2: 3.05305  Sterimol/B3: 3.06878
  Sterimol/B4: 7.71099  Sterimol/L: 13.38 
 
 Surface and Volume Properties
  Accessible surface: 438.83  Positive charged surface: 249.07  Negative charged surface: 189.76  Volume: 205.5
  Hydrophobic surface: 300.85  Hydrophilic surface: 137.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs01810946
IBS-ZINC02232976