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PUBCHEM-ZINC05113257

 MMsINC code: MMs03201595
Type: Neutral
Formula: C7H17NO2
SMILES:   OCCCCNCCCO
InChI:   InChI=1/C7H17NO2/c9-6-2-1-4-8-5-3-7-10/h8-10H,1-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.0368987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.218 g/mol  logS: 0.44229  SlogP: -0.2691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348822  Sterimol/B1: 2.38855  Sterimol/B2: 2.47096  Sterimol/B3: 2.55173
  Sterimol/B4: 3.1198  Sterimol/L: 15.2649 
 
 Surface and Volume Properties
  Accessible surface: 395.357  Positive charged surface: 333.35  Negative charged surface: 62.0063  Volume: 162.5
  Hydrophobic surface: 269.129  Hydrophilic surface: 126.228
 
 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


MMs03201596
PUBCHEM-ZINC05113257