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PUBCHEM-ZINC02160299

 MMsINC code: MMs02877855
Type: Neutral
Formula: C7H17NO
SMILES:   OCC(NCCCC)C
InChI:   InChI=1/C7H17NO/c1-3-4-5-8-7(2)6-9/h7-9H,3-6H2,1-2H3/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.219 g/mol  logS: -0.52635  SlogP: 0.7569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793754  Sterimol/B1: 2.69358  Sterimol/B2: 2.85055  Sterimol/B3: 3.21487
  Sterimol/B4: 3.97048  Sterimol/L: 12.0379 
 
 Surface and Volume Properties
  Accessible surface: 365.626  Positive charged surface: 297.1  Negative charged surface: 68.5259  Volume: 158
  Hydrophobic surface: 261.91  Hydrophilic surface: 103.716
 
 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


MMs02877856
PUBCHEM-ZINC02160299