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CHEMDIV-ZINC00771797

 MMsINC code: MMs00858755
Type: Neutral
Formula: C13H13NO3
SMILES:   OC(=O)CCC(=O)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C13H13NO3/c1-8-13(11(15)6-7-12(16)17)9-4-2-3-5-10(9)14-8/h2-5,14H,6-7H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.251 g/mol  logS: -2.05276  SlogP: 2.52382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615478  Sterimol/B1: 2.33558  Sterimol/B2: 3.60262  Sterimol/B3: 3.61865
  Sterimol/B4: 7.95495  Sterimol/L: 13.9408 
 
 Surface and Volume Properties
  Accessible surface: 452.353  Positive charged surface: 255.251  Negative charged surface: 192.689  Volume: 222.875
  Hydrophobic surface: 298.144  Hydrophilic surface: 154.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00858756
CHEMDIV-ZINC00771797