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NCID-ZINC01716673

 MMsINC code: MMs02342248
Type: Neutral
Formula: C6H15NO
SMILES:   OC(N)CC(CC)C
InChI:   InChI=1/C6H15NO/c1-3-5(2)4-6(7)8/h5-6,8H,3-4,7H2,1-2H3/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.18062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -1.03473  SlogP: 0.6997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183892  Sterimol/B1: 2.25779  Sterimol/B2: 3.04486  Sterimol/B3: 3.25465
  Sterimol/B4: 5.04712  Sterimol/L: 9.79743 
 
 Surface and Volume Properties
  Accessible surface: 322.248  Positive charged surface: 242.245  Negative charged surface: 80.0027  Volume: 135
  Hydrophobic surface: 170.67  Hydrophilic surface: 151.578
 
 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: no related molecules available.