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ENAMINE-ZINC05576491

MMsINC code: MMs01624394

Type: Neutral
Formula: C18H18O4
SMILES:   O(C)c1cc(ccc1OC)\C=C\C(Oc1cc(ccc1)C)=O
InChI:   InChI=1/C18H18O4/c1-13-5-4-6-15(11-13)22-18(19)10-8-14-7-9-16(20-2)17(12-14)21-3/h4-12H,1-3H3/b10-8+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=103.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.338 g/mol  logS: -4.57944  SlogP: 3.63102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471984  Sterimol/B1: 2.41992  Sterimol/B2: 4.3376  Sterimol/B3: 5.2129
  Sterimol/B4: 5.60558  Sterimol/L: 18.0575 
 
 Surface and Volume Properties
  Accessible surface: 586.104  Positive charged surface: 383.737  Negative charged surface: 202.366  Volume: 296.625
  Hydrophobic surface: 531.729  Hydrophilic surface: 54.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.