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PUBCHEM-ZINC03032846

 MMsINC code: MMs02983359
Type: Ionized
Formula: C13H23N2O3-
SMILES:   O=C1NC(CCCCCC(=O)[O-])C(N1)CCCC
InChI:   InChI=1/C13H24N2O3/c1-2-3-7-10-11(15-13(18)14-10)8-5-4-6-9-12(16)17/h10-11H,2-9H2,1H3,(H,16,17)(H2,14,15,18)/p-1/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=-5.70062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.338 g/mol  logS: -2.57133  SlogP: 0.927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385698  Sterimol/B1: 2.45883  Sterimol/B2: 2.9908  Sterimol/B3: 3.36437
  Sterimol/B4: 7.73832  Sterimol/L: 17.2606 
 
 Surface and Volume Properties
  Accessible surface: 534.887  Positive charged surface: 377.56  Negative charged surface: 157.328  Volume: 262.25
  Hydrophobic surface: 314.28  Hydrophilic surface: 220.607
 
 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:


MMs02983358
PUBCHEM-ZINC03032846