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PUBCHEM-ZINC02044477

 MMsINC code: MMs02864396
Type: Neutral
Formula: C9H16N2O2
SMILES:   OC(=O)C(NCCC#N)CC(C)C
InChI:   InChI=1/C9H16N2O2/c1-7(2)6-8(9(12)13)11-5-3-4-10/h7-8,11H,3,5-6H2,1-2H3,(H,12,13)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.239 g/mol  logS: -1.17203  SlogP: 0.988984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157995  Sterimol/B1: 1.969  Sterimol/B2: 2.66929  Sterimol/B3: 4.73945
  Sterimol/B4: 6.43836  Sterimol/L: 12.7091 
 
 Surface and Volume Properties
  Accessible surface: 415.995  Positive charged surface: 277.257  Negative charged surface: 138.739  Volume: 192.125
  Hydrophobic surface: 199.597  Hydrophilic surface: 216.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02864397
PUBCHEM-ZINC02044477