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PUBCHEM-ZINC02036320

 MMsINC code: MMs02861278
Type: Neutral
Formula: C6H9NO2
SMILES:   OC(=O)C(C(C)C)C#N
InChI:   InChI=1/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.143 g/mol  logS: -1.07788  SlogP: 0.866784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153475  Sterimol/B1: 2.04804  Sterimol/B2: 2.80666  Sterimol/B3: 3.00128
  Sterimol/B4: 6.49363  Sterimol/L: 9.33693 
 
 Surface and Volume Properties
  Accessible surface: 302.13  Positive charged surface: 176.422  Negative charged surface: 125.708  Volume: 125
  Hydrophobic surface: 114.871  Hydrophilic surface: 187.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02861279
PUBCHEM-ZINC02036320