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AURORAFEINCHEMIE-ZINC06733601

 MMsINC code: MMs00480448
Type: Neutral
Formula: C14H13NO3
SMILES:   Oc1cc(ccc1)C(Nc1ccccc1)C(O)=O
InChI:   InChI=1/C14H13NO3/c16-12-8-4-5-10(9-12)13(14(17)18)15-11-6-2-1-3-7-11/h1-9,13,15-16H,(H,17,18)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.262 g/mol  logS: -2.58313  SlogP: 2.7255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131858  Sterimol/B1: 3.22407  Sterimol/B2: 3.95184  Sterimol/B3: 4.1167
  Sterimol/B4: 4.95445  Sterimol/L: 13.9279 
 
 Surface and Volume Properties
  Accessible surface: 467.084  Positive charged surface: 254.752  Negative charged surface: 212.331  Volume: 232.375
  Hydrophobic surface: 328.83  Hydrophilic surface: 138.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00480449
AURORAFEINCHEMIE-ZINC06733601