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ASINEX-ZINC05003306

 MMsINC code: MMs00432801
Type: Ionized
Formula: C17H32NO2+
SMILES:   O(C(=O)C[NH+]1CCCCC1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C17H31NO2/c1-13(2)15-8-7-14(3)11-16(15)20-17(19)12-18-9-5-4-6-10-18/h13-16H,4-12H2,1-3H3/p+1/t14-,15-,16+/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=37.1548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.448 g/mol  logS: -3.84493  SlogP: 2.0592  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0753545  Sterimol/B1: 2.13629  Sterimol/B2: 2.2927  Sterimol/B3: 4.42794
  Sterimol/B4: 8.29465  Sterimol/L: 15.0311 
 
 Surface and Volume Properties
  Accessible surface: 564.367  Positive charged surface: 456.235  Negative charged surface: 108.132  Volume: 317.125
  Hydrophobic surface: 468.772  Hydrophilic surface: 95.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00432800
ASINEX-ZINC05003306