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PUBCHEM-ZINC05113257

 MMsINC code: MMs03201596
Type: Ionized
Formula: C7H18NO2+
SMILES:   OCCCC[NH2+]CCCO
InChI:   InChI=1/C7H17NO2/c9-6-2-1-4-8-5-3-7-10/h8-10H,1-7H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.01492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.226 g/mol  logS: 0.46668  SlogP: -1.2953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421252  Sterimol/B1: 2.27371  Sterimol/B2: 2.4089  Sterimol/B3: 2.41475
  Sterimol/B4: 3.06792  Sterimol/L: 14.5713 
 
 Surface and Volume Properties
  Accessible surface: 395.046  Positive charged surface: 333.357  Negative charged surface: 61.6882  Volume: 167
  Hydrophobic surface: 258.891  Hydrophilic surface: 136.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03201595
PUBCHEM-ZINC05113257