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PUBCHEM-ZINC02036939

 MMsINC code: MMs02861558
Type: Ionized
Formula: C14H26NO2+
SMILES:   O1C(COC12CCC(CC2)C)C1[NH2+]CCCC1
InChI:   InChI=1/C14H25NO2/c1-11-5-7-14(8-6-11)16-10-13(17-14)12-4-2-3-9-15-12/h11-13,15H,2-10H2,1H3/p+1/t11-,12-,13+,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.367 g/mol  logS: -2.56368  SlogP: 1.4241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833846  Sterimol/B1: 3.47298  Sterimol/B2: 3.67847  Sterimol/B3: 3.71974
  Sterimol/B4: 3.98979  Sterimol/L: 15.4123 
 
 Surface and Volume Properties
  Accessible surface: 489.122  Positive charged surface: 422.204  Negative charged surface: 66.9181  Volume: 259.25
  Hydrophobic surface: 428.182  Hydrophilic surface: 60.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02861557
PUBCHEM-ZINC02036939