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IBS-ZINC02129534

 MMsINC code: MMs01792342
Type: Neutral
Formula: C25H40O5
SMILES:   O1CCOC1(C)C1CCC2C3C(C4(C(CC5(OCCO5)CC4)CC3)C)C(O)CC12C
InChI:   InChI=1/C25H40O5/c1-22-8-9-25(29-12-13-30-25)14-16(22)4-5-17-18-6-7-20(24(3)27-10-11-28-24)23(18,2)15-19(26)21(17)22/h16-21,26H,4-15H2,1-3H3/t16-,17+,18+,19+,20-,21-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.59 g/mol  logS: -5.72344  SlogP: 4.1222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14382  Sterimol/B1: 2.11751  Sterimol/B2: 3.83757  Sterimol/B3: 5.70707
  Sterimol/B4: 6.61679  Sterimol/L: 16.6111 
 
 Surface and Volume Properties
  Accessible surface: 607.172  Positive charged surface: 497.151  Negative charged surface: 110.022  Volume: 409.625
  Hydrophobic surface: 526.284  Hydrophilic surface: 80.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.