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PUBCHEM-ZINC02041888

 MMsINC code: MMs02863301
Type: Neutral
Formula: C7H17NO
SMILES:   OC(CCC)CN(C)C
InChI:   InChI=1/C7H17NO/c1-4-5-7(9)6-8(2)3/h7,9H,4-6H2,1-3H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.219 g/mol  logS: -0.33009  SlogP: 0.709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971754  Sterimol/B1: 2.53494  Sterimol/B2: 3.34984  Sterimol/B3: 3.53662
  Sterimol/B4: 3.84351  Sterimol/L: 12.0834 
 
 Surface and Volume Properties
  Accessible surface: 360.559  Positive charged surface: 310.503  Negative charged surface: 50.0568  Volume: 156.625
  Hydrophobic surface: 296.993  Hydrophilic surface: 63.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02863302
PUBCHEM-ZINC02041888