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NCID-ZINC01669851

 MMsINC code: MMs02305937
Type: Neutral
Formula: C6H15NO
SMILES:   OC(C(NCC)C)C
InChI:   InChI=1/C6H15NO/c1-4-7-5(2)6(3)8/h5-8H,4H2,1-3H3/t5-,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -0.13657  SlogP: 0.3652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159952  Sterimol/B1: 2.98918  Sterimol/B2: 3.14491  Sterimol/B3: 3.28504
  Sterimol/B4: 3.93978  Sterimol/L: 10.7494 
 
 Surface and Volume Properties
  Accessible surface: 321.339  Positive charged surface: 236.77  Negative charged surface: 84.569  Volume: 137.375
  Hydrophobic surface: 207.62  Hydrophilic surface: 113.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02305938
NCID-ZINC01669851