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IBS-ZINC04834735

 MMsINC code: MMs01899798
Type: Neutral
Formula: C9H13N2O4+
SMILES:   OC(=O)CCn1cc[n+](c1)CCC(O)=O
InChI:   InChI=1/C9H12N2O4/c12-8(13)1-3-10-5-6-11(7-10)4-2-9(14)15/h5-7H,1-4H2,(H-,12,13,14,15)/p+1

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Potential Energy
Epot(MMFF94)=-7.5714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.213 g/mol  logS: 0.49175  SlogP: 0.2578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570408  Sterimol/B1: 2.35554  Sterimol/B2: 2.74595  Sterimol/B3: 3.17639
  Sterimol/B4: 4.62342  Sterimol/L: 15.4835 
 
 Surface and Volume Properties
  Accessible surface: 433.098  Positive charged surface: 322.119  Negative charged surface: 110.979  Volume: 194.75
  Hydrophobic surface: 178.939  Hydrophilic surface: 254.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01899799
IBS-ZINC04834735