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IBS-ZINC04024414

 MMsINC code: MMs01874573
Type: Neutral
Formula: C26H32O3
SMILES:   O(C(=O)c1ccccc1)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C26H32O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,16,20-23H,8-15H2,1-2H3/t20-,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)=136.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.539 g/mol  logS: -6.84268  SlogP: 5.7439  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0809718  Sterimol/B1: 2.95077  Sterimol/B2: 4.1304  Sterimol/B3: 4.8293
  Sterimol/B4: 5.34463  Sterimol/L: 19.2668 
 
 Surface and Volume Properties
  Accessible surface: 640.6  Positive charged surface: 403.967  Negative charged surface: 236.633  Volume: 395.375
  Hydrophobic surface: 540.063  Hydrophilic surface: 100.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.