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CHEMSTAR-ZINC04506187

 MMsINC code: MMs01113236
Type: Ionized
Formula: C10H19N2O4+
SMILES:   O1CC[NH+](CC1)CCNC(=O)C(OCC)=O
InChI:   InChI=1/C10H18N2O4/c1-2-16-10(14)9(13)11-3-4-12-5-7-15-8-6-12/h2-8H2,1H3,(H,11,13)/p+1

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Potential Energy
Epot(MMFF94)=64.7408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.272 g/mol  logS: -0.66347  SlogP: -2.4192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063854  Sterimol/B1: 2.68927  Sterimol/B2: 2.93889  Sterimol/B3: 3.73818
  Sterimol/B4: 4.69504  Sterimol/L: 15.897 
 
 Surface and Volume Properties
  Accessible surface: 481.146  Positive charged surface: 389.209  Negative charged surface: 91.9365  Volume: 225.375
  Hydrophobic surface: 323.504  Hydrophilic surface: 157.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01113235
CHEMSTAR-ZINC04506187