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NCID-ZINC01768131

 MMsINC code: MMs02370444
Type: Neutral
Formula: C26H28O5
SMILES:   O1c2c(C=CC1(C)C)c(OC)c1C3Oc4c(C3COc1c2)ccc(O)c4CC=C(C)C
InChI:   InChI=1/C26H28O5/c1-14(2)6-7-16-19(27)9-8-15-18-13-29-21-12-20-17(10-11-26(3,4)31-20)24(28-5)22(21)25(18)30-23(15)16/h6,8-12,18,25,27H,7,13H2,1-5H3/t18-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.505 g/mol  logS: -6.30122  SlogP: 5.79887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838035  Sterimol/B1: 2.41722  Sterimol/B2: 3.43048  Sterimol/B3: 4.18479
  Sterimol/B4: 9.01301  Sterimol/L: 16.775 
 
 Surface and Volume Properties
  Accessible surface: 666.2  Positive charged surface: 469.228  Negative charged surface: 196.972  Volume: 410.125
  Hydrophobic surface: 546.732  Hydrophilic surface: 119.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.