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NCID-ZINC05540883

 MMsINC code: MMs02471777
Type: Neutral
Formula: C19H22O4
SMILES:   O1C(CC=CC1=O)\C=C\CC(O)CC(O)\C=C\c1ccccc1
InChI:   InChI=1/C19H22O4/c20-16(8-4-9-18-10-5-11-19(22)23-18)14-17(21)13-12-15-6-2-1-3-7-15/h1-7,9,11-13,16-18,20-21H,8,10,14H2/b9-4+,13-12+/t16-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.381 g/mol  logS: -2.99344  SlogP: 2.6297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027021  Sterimol/B1: 2.31416  Sterimol/B2: 3.88604  Sterimol/B3: 3.93788
  Sterimol/B4: 4.40194  Sterimol/L: 20.976 
 
 Surface and Volume Properties
  Accessible surface: 621.92  Positive charged surface: 363.545  Negative charged surface: 258.376  Volume: 318.75
  Hydrophobic surface: 438.688  Hydrophilic surface: 183.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.