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NCID-ZINC01529314

 MMsINC code: MMs02218736
Type: Ionized
Formula: C10H17N2O3-
SMILES:   O=C1NC(CCCCCC(=O)[O-])C(N1)C
InChI:   InChI=1/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/p-1/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=-5.02832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.257 g/mol  logS: -1.33912  SlogP: -0.2433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489175  Sterimol/B1: 2.25647  Sterimol/B2: 2.52293  Sterimol/B3: 3.39587
  Sterimol/B4: 6.07162  Sterimol/L: 15.034 
 
 Surface and Volume Properties
  Accessible surface: 445.555  Positive charged surface: 301.736  Negative charged surface: 143.818  Volume: 209.875
  Hydrophobic surface: 223.449  Hydrophilic surface: 222.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02218735
NCID-ZINC01529314