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PUBCHEM-ZINC02509734

 MMsINC code: MMs02890856
Type: Neutral
Formula: C7H17NO2
SMILES:   OCC(CCCCN)CO
InChI:   InChI=1/C7H17NO2/c8-4-2-1-3-7(5-9)6-10/h7,9-10H,1-6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.218 g/mol  logS: 0.44154  SlogP: -0.2838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691126  Sterimol/B1: 2.57947  Sterimol/B2: 3.22188  Sterimol/B3: 3.63449
  Sterimol/B4: 3.94432  Sterimol/L: 12.8009 
 
 Surface and Volume Properties
  Accessible surface: 376.858  Positive charged surface: 325.602  Negative charged surface: 51.2564  Volume: 161.875
  Hydrophobic surface: 216.978  Hydrophilic surface: 159.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02890857
PUBCHEM-ZINC02509734