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NCID-ZINC05431041

 MMsINC code: MMs02460891
Type: Neutral
Formula: C26H26O8
SMILES:   O(C1CCCCC1)c1c2c(ccc1)C(=O)c1c(C2=O)c(O)c2c(CC(O)(CC2O)C(=O)
C)c1O
InChI:   InChI=1/C26H26O8/c1-12(27)26(33)10-15-18(16(28)11-26)24(31)21-20(23(15)30)22(29)14-8-5-9-17(19(14)25(21)32)34-13-6-3-2-4-7-13/h5,8-9,13,16,28,30-31,33H,2-4,6-7,10-11H2,1H3/t16-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.486 g/mol  logS: -4.97545  SlogP: 2.97987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304959  Sterimol/B1: 2.64715  Sterimol/B2: 4.06056  Sterimol/B3: 5.44079
  Sterimol/B4: 5.8008  Sterimol/L: 20.6294 
 
 Surface and Volume Properties
  Accessible surface: 696.812  Positive charged surface: 474.041  Negative charged surface: 222.771  Volume: 413.75
  Hydrophobic surface: 475.466  Hydrophilic surface: 221.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.