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NCID-ZINC01724385

 MMsINC code: MMs02348392
Type: Neutral
Formula: C17H16O4
SMILES:   OC(=O)C(C(CC(O)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H16O4/c18-15(19)11-14(12-7-3-1-4-8-12)16(17(20)21)13-9-5-2-6-10-13/h1-10,14,16H,11H2,(H,18,19)(H,20,21)/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.311 g/mol  logS: -2.872  SlogP: 3.1133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281956  Sterimol/B1: 2.55165  Sterimol/B2: 3.55534  Sterimol/B3: 4.28742
  Sterimol/B4: 9.12702  Sterimol/L: 12.8007 
 
 Surface and Volume Properties
  Accessible surface: 489.788  Positive charged surface: 289.223  Negative charged surface: 200.565  Volume: 271.625
  Hydrophobic surface: 329.161  Hydrophilic surface: 160.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02348393
NCID-ZINC01724385