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PUBCHEM-ZINC06855296

 MMsINC code: MMs03875165
Type: Neutral
Formula: C8H17NO
SMILES:   OCCCC1CCCNC1
InChI:   InChI=1/C8H17NO/c10-6-2-4-8-3-1-5-9-7-8/h8-10H,1-7H2/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.11978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.18719  SlogP: 0.7585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922761  Sterimol/B1: 2.57251  Sterimol/B2: 2.93979  Sterimol/B3: 3.25143
  Sterimol/B4: 4.32462  Sterimol/L: 12.1963 
 
 Surface and Volume Properties
  Accessible surface: 358.272  Positive charged surface: 306.542  Negative charged surface: 51.7306  Volume: 161
  Hydrophobic surface: 275.794  Hydrophilic surface: 82.478
 
 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


MMs03875166
PUBCHEM-ZINC06855296