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AURORAFEINCHEMIE-ZINC06666239

 MMsINC code: MMs00478586
Type: Neutral
Formula: C13H13NO4
SMILES:   OC=1c2c(N(C)C(=O)C=1C(C(O)=O)C)cccc2
InChI:   InChI=1/C13H13NO4/c1-7(13(17)18)10-11(15)8-5-3-4-6-9(8)14(2)12(10)16/h3-7,15H,1-2H3,(H,17,18)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.25 g/mol  logS: -1.8724  SlogP: 1.6528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987478  Sterimol/B1: 2.35119  Sterimol/B2: 4.40804  Sterimol/B3: 4.9815
  Sterimol/B4: 5.03194  Sterimol/L: 12.7911 
 
 Surface and Volume Properties
  Accessible surface: 433.287  Positive charged surface: 276.497  Negative charged surface: 156.79  Volume: 223.625
  Hydrophobic surface: 278.67  Hydrophilic surface: 154.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00478587
AURORAFEINCHEMIE-ZINC06666239