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PUBCHEM-ZINC03032852

 MMsINC code: MMs02983366
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+/m1/s1

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Potential Energy
Epot(MMFF94)=-5.70139 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: 0.0385947  Sterimol/B1: 2.4589  Sterimol/B2: 2.99054  Sterimol/B3: 3.36579
  Sterimol/B4: 7.73618  Sterimol/L: 17.2596 
 
 Surface and Volume Properties
  Accessible surface: 538.201  Positive charged surface: 379.881  Negative charged surface: 158.32  Volume: 262.25
  Hydrophobic surface: 318.249  Hydrophilic surface: 219.952
 
 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:


MMs02983365
PUBCHEM-ZINC03032852