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PUBCHEM-ZINC03639143

 MMsINC code: MMs03030702
Type: Ionized
Formula: C14H22NO3+
SMILES:   O1c2c(OCC1)cccc2OCC[NH2+]CCCC
InChI:   InChI=1/C14H21NO3/c1-2-3-7-15-8-9-16-12-5-4-6-13-14(12)18-11-10-17-13/h4-6,15H,2-3,7-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.334 g/mol  logS: -2.47161  SlogP: 1.2001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496482  Sterimol/B1: 2.88573  Sterimol/B2: 3.17284  Sterimol/B3: 4.18027
  Sterimol/B4: 6.3554  Sterimol/L: 14.8794 
 
 Surface and Volume Properties
  Accessible surface: 493.476  Positive charged surface: 395.465  Negative charged surface: 98.0109  Volume: 261.75
  Hydrophobic surface: 429.408  Hydrophilic surface: 64.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03030701
PUBCHEM-ZINC03639143