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ENAMINE-ZINC03268218

 MMsINC code: MMs01340847
Type: Neutral
Formula: C13H14N2O3
SMILES:   O(C)c1cc2c(cc1)C1(NC(=O)NC1=O)CCC2
InChI:   InChI=1/C13H14N2O3/c1-18-9-4-5-10-8(7-9)3-2-6-13(10)11(16)14-12(17)15-13/h4-5,7H,2-3,6H2,1H3,(H2,14,15,16,17)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -2.85962  SlogP: 1.37767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107805  Sterimol/B1: 3.43232  Sterimol/B2: 3.885  Sterimol/B3: 4.73775
  Sterimol/B4: 5.20841  Sterimol/L: 12.273 
 
 Surface and Volume Properties
  Accessible surface: 434.696  Positive charged surface: 288.127  Negative charged surface: 146.569  Volume: 225.375
  Hydrophobic surface: 286.718  Hydrophilic surface: 147.978
 
 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: no related molecules available.