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NCID-ZINC05554062

 MMsINC code: MMs02475031
Type: Neutral
Formula: C26H44O5
SMILES:   O1C(C)C(O)C(O)C(O)C1OC(CCC1C2(C(CC=C1C)C(CCC2)(C)C)C)(C=C)C
InChI:   InChI=1/C26H44O5/c1-8-25(6,31-23-22(29)21(28)20(27)17(3)30-23)15-12-18-16(2)10-11-19-24(4,5)13-9-14-26(18,19)7/h8,10,17-23,27-29H,1,9,11-15H2,2-7H3/t17-,18+,19-,20+,21-,22-,23-,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.633 g/mol  logS: -6.63726  SlogP: 4.3542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240985  Sterimol/B1: 2.98908  Sterimol/B2: 4.55568  Sterimol/B3: 5.71505
  Sterimol/B4: 7.41392  Sterimol/L: 14.9232 
 
 Surface and Volume Properties
  Accessible surface: 669.111  Positive charged surface: 465.968  Negative charged surface: 203.143  Volume: 448.875
  Hydrophobic surface: 426.761  Hydrophilic surface: 242.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.