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ASINEX-ZINC00238938

 MMsINC code: MMs00096567
Type: Ionized
Formula: C13H22NO3-
SMILES:   O=C(NC(C)C)C1CCC(C(=O)[O-])(C)C1(C)C
InChI:   InChI=1/C13H23NO3/c1-8(2)14-10(15)9-6-7-13(5,11(16)17)12(9,3)4/h8-9H,6-7H2,1-5H3,(H,14,15)(H,16,17)/p-1/t9-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=44.6554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.323 g/mol  logS: -2.17314  SlogP: 0.7034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160663  Sterimol/B1: 2.75688  Sterimol/B2: 3.72364  Sterimol/B3: 3.82893
  Sterimol/B4: 5.44745  Sterimol/L: 13.3095 
 
 Surface and Volume Properties
  Accessible surface: 449.883  Positive charged surface: 286.807  Negative charged surface: 163.076  Volume: 250.5
  Hydrophobic surface: 279.883  Hydrophilic surface: 170
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00096566
ASINEX-ZINC00238938