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ENAMINE-ZINC01703086

 MMsINC code: MMs01243488
Type: Neutral
Formula: C10H12N2O2
SMILES:   OC(=O)c1nccc(N2CCCC2)c1
InChI:   InChI=1/C10H12N2O2/c13-10(14)9-7-8(3-4-11-9)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.218 g/mol  logS: -0.72885  SlogP: 1.38  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401117  Sterimol/B1: 2.46127  Sterimol/B2: 2.89096  Sterimol/B3: 3.05527
  Sterimol/B4: 5.71331  Sterimol/L: 12.44 
 
 Surface and Volume Properties
  Accessible surface: 383.316  Positive charged surface: 274.872  Negative charged surface: 108.444  Volume: 183.625
  Hydrophobic surface: 248.12  Hydrophilic surface: 135.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01243489
ENAMINE-ZINC01703086