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CHEMBLOCK-ZINC01429492

 MMsINC code: MMs00522918
Type: Neutral
Formula: C15H13NO4
SMILES:   Oc1c(cccc1NC(=O)c1ccc(cc1)C)C(O)=O
InChI:   InChI=1/C15H13NO4/c1-9-5-7-10(8-6-9)14(18)16-12-4-2-3-11(13(12)17)15(19)20/h2-8,17H,1H3,(H,16,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.272 g/mol  logS: -3.43624  SlogP: 2.65112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167708  Sterimol/B1: 2.57521  Sterimol/B2: 2.59676  Sterimol/B3: 3.5903
  Sterimol/B4: 5.17369  Sterimol/L: 16.4975 
 
 Surface and Volume Properties
  Accessible surface: 495.736  Positive charged surface: 284.555  Negative charged surface: 211.181  Volume: 250.25
  Hydrophobic surface: 332.633  Hydrophilic surface: 163.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00522919
CHEMBLOCK-ZINC01429492