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PUBCHEM-ZINC05426290

 MMsINC code: MMs03266967
Type: Ionized
Formula: C11H17N2O3-
SMILES:   O=C1NC2C(N1)CCC2CCCCC(=O)[O-]
InChI:   InChI=1/C11H18N2O3/c14-9(15)4-2-1-3-7-5-6-8-10(7)13-11(16)12-8/h7-8,10H,1-6H2,(H,14,15)(H2,12,13,16)/p-1/t7-,8+,10+/m1/s1

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Potential Energy
Epot(MMFF94)=27.1889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.268 g/mol  logS: -1.43885  SlogP: -0.2433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543189  Sterimol/B1: 2.45258  Sterimol/B2: 2.84499  Sterimol/B3: 2.98661
  Sterimol/B4: 5.97495  Sterimol/L: 14.9561 
 
 Surface and Volume Properties
  Accessible surface: 452.68  Positive charged surface: 310.433  Negative charged surface: 142.247  Volume: 215.75
  Hydrophobic surface: 234.642  Hydrophilic surface: 218.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03266966
PUBCHEM-ZINC05426290