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CHEMDIV-ZINC04184485

 MMsINC code: MMs00931482
Type: Ionized
Formula: C19H36NO2+
SMILES:   O(C(=O)C[NH+]1CCCCC1)C1CCCCCCCCCCC1
InChI:   InChI=1/C19H35NO2/c21-19(17-20-15-11-8-12-16-20)22-18-13-9-6-4-2-1-3-5-7-10-14-18/h18H,1-17H2/p+1

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Potential Energy
Epot(MMFF94)=45.3171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.502 g/mol  logS: -5.18882  SlogP: 3.2717  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0802507  Sterimol/B1: 2.75098  Sterimol/B2: 4.51788  Sterimol/B3: 5.02595
  Sterimol/B4: 6.00189  Sterimol/L: 17.0429 
 
 Surface and Volume Properties
  Accessible surface: 601.639  Positive charged surface: 507.657  Negative charged surface: 93.9821  Volume: 351.5
  Hydrophobic surface: 556.771  Hydrophilic surface: 44.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00931481
CHEMDIV-ZINC04184485