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OAKWOOD-ZINC04716497

 MMsINC code: MMs02553393
Type: Neutral
Formula: C28H32O6
SMILES:   O1c2c(C(=O)CC1c1cc(CC=C(C)C)c(OC)c(c1)CC=C(C)C)c(O)cc(OC(=O)
C)c2
InChI:   InChI=1/C28H32O6/c1-16(2)7-9-19-11-21(12-20(28(19)32-6)10-8-17(3)4)25-15-24(31)27-23(30)13-22(33-18(5)29)14-26(27)34-25/h7-8,11-14,25,30H,9-10,15H2,1-6H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.558 g/mol  logS: -7.2187  SlogP: 6.14544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151772  Sterimol/B1: 2.84226  Sterimol/B2: 4.83731  Sterimol/B3: 5.6572
  Sterimol/B4: 12.7424  Sterimol/L: 18.3056 
 
 Surface and Volume Properties
  Accessible surface: 806.86  Positive charged surface: 532.265  Negative charged surface: 274.595  Volume: 463.5
  Hydrophobic surface: 656.182  Hydrophilic surface: 150.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.