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NCID-ZINC05731947

 MMsINC code: MMs02491224
Type: Neutral
Formula: C24H26O8
SMILES:   O1CC2C(C(c3c(C2)c(OCC)c2OCOc2c3)c2cc(OC)c(OC)c(OC)c2)C1=O
InChI:   InChI=1/C24H26O8/c1-5-29-21-15-6-13-10-30-24(25)20(13)19(14(15)9-18-23(21)32-11-31-18)12-7-16(26-2)22(28-4)17(8-12)27-3/h7-9,13,19-20H,5-6,10-11H2,1-4H3/t13-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.464 g/mol  logS: -4.11989  SlogP: 3.31697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243823  Sterimol/B1: 4.71887  Sterimol/B2: 5.16348  Sterimol/B3: 6.32705
  Sterimol/B4: 6.82481  Sterimol/L: 16.0504 
 
 Surface and Volume Properties
  Accessible surface: 688.767  Positive charged surface: 554.115  Negative charged surface: 134.652  Volume: 403.875
  Hydrophobic surface: 531.496  Hydrophilic surface: 157.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.