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NCID-ZINC05723062

 MMsINC code: MMs02489808
Type: Neutral
Formula: C24H24O5
SMILES:   O1\C(\C=CC1=O)=C/C(OCC(CC)c1ccccc1)COC(=O)c1ccccc1
InChI:   InChI=1/C24H24O5/c1-2-18(19-9-5-3-6-10-19)16-27-22(15-21-13-14-23(25)29-21)17-28-24(26)20-11-7-4-8-12-20/h3-15,18,22H,2,16-17H2,1H3/b21-15-/t18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.451 g/mol  logS: -6.41002  SlogP: 4.4193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157682  Sterimol/B1: 2.31376  Sterimol/B2: 2.52842  Sterimol/B3: 6.59501
  Sterimol/B4: 8.98103  Sterimol/L: 18.3966 
 
 Surface and Volume Properties
  Accessible surface: 686.436  Positive charged surface: 392.623  Negative charged surface: 293.813  Volume: 389.625
  Hydrophobic surface: 582.004  Hydrophilic surface: 104.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.