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APOLLO-ZINC02380508

 MMsINC code: MMs00051584
Type: Neutral
Formula: C6H11NO
SMILES:   OC(C(C)C)CC#N
InChI:   InChI=1/C6H11NO/c1-5(2)6(8)3-4-7/h5-6,8H,3H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.16 g/mol  logS: -0.37804  SlogP: 0.916984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234713  Sterimol/B1: 2.14225  Sterimol/B2: 3.10302  Sterimol/B3: 3.23229
  Sterimol/B4: 4.82793  Sterimol/L: 10.2624 
 
 Surface and Volume Properties
  Accessible surface: 301.535  Positive charged surface: 197.775  Negative charged surface: 103.76  Volume: 126.25
  Hydrophobic surface: 150.669  Hydrophilic surface: 150.866
 
 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: no related molecules available.