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IBS-ZINC00518056

 MMsINC code: MMs01743939
Type: Neutral
Formula: C13H13NO3
SMILES:   OC(=O)C(CC(=O)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C13H13NO3/c1-8(15)6-10(13(16)17)11-7-14-12-5-3-2-4-9(11)12/h2-5,7,10,14H,6H2,1H3,(H,16,17)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.251 g/mol  logS: -1.80084  SlogP: 2.3152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.165797  Sterimol/B1: 2.4995  Sterimol/B2: 3.28021  Sterimol/B3: 4.84878
  Sterimol/B4: 5.64875  Sterimol/L: 13.3551 
 
 Surface and Volume Properties
  Accessible surface: 442.742  Positive charged surface: 253.672  Negative charged surface: 185.74  Volume: 219.125
  Hydrophobic surface: 294.686  Hydrophilic surface: 148.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01743940
IBS-ZINC00518056