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PUBCHEM-ZINC02044536

 MMsINC code: MMs02864408
Type: Neutral
Formula: C7H17NO
SMILES:   OCCNC(CCC)C
InChI:   InChI=1/C7H17NO/c1-3-4-7(2)8-5-6-9/h7-9H,3-6H2,1-2H3/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7935 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: 0.120868  Sterimol/B1: 2.44813  Sterimol/B2: 2.74978  Sterimol/B3: 3.32048
  Sterimol/B4: 5.69556  Sterimol/L: 11.0102 
 
 Surface and Volume Properties
  Accessible surface: 363.676  Positive charged surface: 289.47  Negative charged surface: 74.2063  Volume: 156.875
  Hydrophobic surface: 259.829  Hydrophilic surface: 103.847
 
 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


MMs02864409
PUBCHEM-ZINC02044536