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PUBCHEM-ZINC02044477

 MMsINC code: MMs02864397
Type: Ionized
Formula: C9H15N2O2-
SMILES:   O=C([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)/p-1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.231 g/mol  logS: -1.43248  SlogP: -0.345716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152762  Sterimol/B1: 2.22239  Sterimol/B2: 2.46685  Sterimol/B3: 4.42906
  Sterimol/B4: 6.24383  Sterimol/L: 12.8632 
 
 Surface and Volume Properties
  Accessible surface: 413.104  Positive charged surface: 259.844  Negative charged surface: 153.261  Volume: 190.875
  Hydrophobic surface: 207.878  Hydrophilic surface: 205.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02864396
PUBCHEM-ZINC02044477