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PUBCHEM-ZINC04202322

 MMsINC code: MMs03098705
Type: Neutral
Formula: C7H15NO
SMILES:   OCCC1CCCNC1
InChI:   InChI=1/C7H15NO/c9-5-3-7-2-1-4-8-6-7/h7-9H,1-6H2/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.78062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: 0.01458  SlogP: 0.3684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113761  Sterimol/B1: 2.57385  Sterimol/B2: 2.92231  Sterimol/B3: 3.24096
  Sterimol/B4: 4.59881  Sterimol/L: 10.9354 
 
 Surface and Volume Properties
  Accessible surface: 331.825  Positive charged surface: 283.617  Negative charged surface: 48.2084  Volume: 143
  Hydrophobic surface: 245.001  Hydrophilic surface: 86.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03098706
PUBCHEM-ZINC04202322