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ASINEX-ZINC02329724

 MMsINC code: MMs00269172
Type: Ionized
Formula: C16H28NO3-
SMILES:   O=C(NC1CCCCC1)CC(C(CCCC)C(=O)[O-])C
InChI:   InChI=1/C16H29NO3/c1-3-4-10-14(16(19)20)12(2)11-15(18)17-13-8-6-5-7-9-13/h12-14H,3-11H2,1-2H3,(H,17,18)(H,19,20)/p-1/t12-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=15.6902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.404 g/mol  logS: -3.7188  SlogP: 2.0178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358588  Sterimol/B1: 2.43046  Sterimol/B2: 2.66298  Sterimol/B3: 3.61254
  Sterimol/B4: 6.96004  Sterimol/L: 17.7724 
 
 Surface and Volume Properties
  Accessible surface: 577.207  Positive charged surface: 414.518  Negative charged surface: 162.689  Volume: 301.875
  Hydrophobic surface: 431.727  Hydrophilic surface: 145.48
 
 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:


MMs00269171
ASINEX-ZINC02329724