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PUBCHEM-ZINC02127815

 MMsINC code: MMs02874268
Type: Neutral
Formula: C17H16O4
SMILES:   O(CC)c1ccc(cc1)-c1ccc(cc1)CC(=O)C(O)=O
InChI:   InChI=1/C17H16O4/c1-2-21-15-9-7-14(8-10-15)13-5-3-12(4-6-13)11-16(18)17(19)20/h3-10H,2,11H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.311 g/mol  logS: -4.55107  SlogP: 2.94847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265051  Sterimol/B1: 3.2474  Sterimol/B2: 3.26506  Sterimol/B3: 3.30406
  Sterimol/B4: 4.42464  Sterimol/L: 19.0511 
 
 Surface and Volume Properties
  Accessible surface: 537.946  Positive charged surface: 301.689  Negative charged surface: 225.185  Volume: 276.25
  Hydrophobic surface: 373.981  Hydrophilic surface: 163.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02874269
PUBCHEM-ZINC02127815