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IBS-ZINC02115223

 MMsINC code: MMs01788552
Type: Ionized
Formula: C11H17N2O4-
SMILES:   O=C1NC(=O)CN(C1)CCCCCCC(=O)[O-]
InChI:   InChI=1/C11H18N2O4/c14-9-7-13(8-10(15)12-9)6-4-2-1-3-5-11(16)17/h1-8H2,(H,16,17)(H,12,14,15)/p-1

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Potential Energy
Epot(MMFF94)=31.2908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.267 g/mol  logS: -1.45589  SlogP: -1.3548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036235  Sterimol/B1: 2.36274  Sterimol/B2: 2.79309  Sterimol/B3: 3.1855
  Sterimol/B4: 5.71827  Sterimol/L: 16.6436 
 
 Surface and Volume Properties
  Accessible surface: 482.254  Positive charged surface: 317.269  Negative charged surface: 164.985  Volume: 227.375
  Hydrophobic surface: 250.195  Hydrophilic surface: 232.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01788551
IBS-ZINC02115223