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PUBCHEM-ZINC06095592

 MMsINC code: MMs03541679
Type: Neutral
Formula: C18H16O3
SMILES:   O1C(O)C(=CC1=O)\C=C/C=C\C=C\C=C\c1ccccc1
InChI:   InChI=1/C18H16O3/c19-17-14-16(18(20)21-17)13-9-4-2-1-3-6-10-15-11-7-5-8-12-15/h1-14,18,20H/b3-1+,4-2-,10-6+,13-9-/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.323 g/mol  logS: -6.32648  SlogP: 3.17  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014752  Sterimol/B1: 3.08508  Sterimol/B2: 3.18894  Sterimol/B3: 3.38368
  Sterimol/B4: 5.01764  Sterimol/L: 18.4591 
 
 Surface and Volume Properties
  Accessible surface: 567.686  Positive charged surface: 284.339  Negative charged surface: 283.347  Volume: 283.125
  Hydrophobic surface: 438.934  Hydrophilic surface: 128.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.