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PUBCHEM-ZINC05919400

 MMsINC code: MMs03443565
Type: Ionized
Formula: C7H10NO4-
SMILES:   O=C(\C=C(\O)/NC(C(=O)[O-])C)C
InChI:   InChI=1/C7H11NO4/c1-4(9)3-6(10)8-5(2)7(11)12/h3,5,8,10H,1-2H3,(H,11,12)/p-1/b6-3+/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=27.9806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.16 g/mol  logS: -0.51555  SlogP: -1.2972  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0793329  Sterimol/B1: 2.34637  Sterimol/B2: 3.60508  Sterimol/B3: 3.76524
  Sterimol/B4: 4.73172  Sterimol/L: 11.4145 
 
 Surface and Volume Properties
  Accessible surface: 363.451  Positive charged surface: 205.829  Negative charged surface: 157.622  Volume: 157
  Hydrophobic surface: 187.325  Hydrophilic surface: 176.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs03443556
PUBCHEM-ZINC05919400