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ACROSORGANICS-ZINC00057544

 MMsINC code: MMs00003481
Type: Neutral
Formula: C13H14N2O3
SMILES:   O1c2c(ccc(NC(=O)C(N)C)c2)C(=CC1=O)C
InChI:   InChI=1/C13H14N2O3/c1-7-5-12(16)18-11-6-9(3-4-10(7)11)15-13(17)8(2)14/h3-6,8H,14H2,1-2H3,(H,15,17)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -3.32206  SlogP: 1.2946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326022  Sterimol/B1: 2.95166  Sterimol/B2: 3.02958  Sterimol/B3: 3.18428
  Sterimol/B4: 6.36929  Sterimol/L: 14.4386 
 
 Surface and Volume Properties
  Accessible surface: 463.238  Positive charged surface: 276.911  Negative charged surface: 186.327  Volume: 229.875
  Hydrophobic surface: 280.992  Hydrophilic surface: 182.246
 
 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


MMs00003482
ACROSORGANICS-ZINC00057544