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ENAMINE-ZINC02643726

 MMsINC code: MMs01270590
Type: Tautomer
Formula: C9H8NO3-
SMILES:   O(\N=C/c1ccc(cc1)C(=O)[O-])C
InChI:   InChI=1/C9H9NO3/c1-13-10-6-7-2-4-8(5-3-7)9(11)12/h2-6H,1H3,(H,11,12)/p-1/b10-6-

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Potential Energy
Epot(MMFF94)=44.9867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.167 g/mol  logS: -1.84839  SlogP: 0.0304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439531  Sterimol/B1: 2.16082  Sterimol/B2: 3.194  Sterimol/B3: 3.19716
  Sterimol/B4: 4.8831  Sterimol/L: 12.4824 
 
 Surface and Volume Properties
  Accessible surface: 378.409  Positive charged surface: 226.788  Negative charged surface: 151.621  Volume: 166
  Hydrophobic surface: 251.208  Hydrophilic surface: 127.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01270588
ENAMINE-ZINC02643726