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APOLLO-ZINC02380639

MMsINC code: MMs00051639

Type: Neutral
Formula: C16H14O4
SMILES:   Oc1c(cc(cc1C)C(=O)c1ccccc1C(O)=O)C
InChI:   InChI=1/C16H14O4/c1-9-7-11(8-10(2)14(9)17)15(18)12-5-3-4-6-13(12)16(19)20/h3-8,17H,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.4855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.284 g/mol  logS: -3.38608  SlogP: 2.93824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194162  Sterimol/B1: 3.13897  Sterimol/B2: 4.37244  Sterimol/B3: 4.82328
  Sterimol/B4: 6.18064  Sterimol/L: 13.3511 
 
 Surface and Volume Properties
  Accessible surface: 485.318  Positive charged surface: 280.924  Negative charged surface: 204.394  Volume: 254.125
  Hydrophobic surface: 344.712  Hydrophilic surface: 140.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00051640
APOLLO-ZINC02380639