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ASINEX-ZINC04611117

 MMsINC code: MMs00355859
Type: Ionized
Formula: C16H32NO4+
SMILES:   O1CC[NH+](CC1)CC(O)CCCCCCCCC(OC)=O
InChI:   InChI=1/C16H31NO4/c1-20-16(19)9-7-5-3-2-4-6-8-15(18)14-17-10-12-21-13-11-17/h15,18H,2-14H2,1H3/p+1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=44.8016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.435 g/mol  logS: -2.50926  SlogP: 0.5562  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0199568  Sterimol/B1: 3.30327  Sterimol/B2: 3.43896  Sterimol/B3: 3.51143
  Sterimol/B4: 3.68654  Sterimol/L: 22.9628 
 
 Surface and Volume Properties
  Accessible surface: 640.468  Positive charged surface: 556.873  Negative charged surface: 83.5952  Volume: 326.125
  Hydrophobic surface: 532.058  Hydrophilic surface: 108.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00355858
ASINEX-ZINC04611117