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IBS-ZINC04024102

 MMsINC code: MMs01874508
Type: Neutral
Formula: C26H34O3
SMILES:   O(C(=O)c1ccccc1)C1CCC2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C
InChI:   InChI=1/C26H34O3/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/h3-7,18,20-23H,8-16H2,1-2H3/t18-,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)=149.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.555 g/mol  logS: -6.92522  SlogP: 5.8238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127727  Sterimol/B1: 2.73699  Sterimol/B2: 5.18659  Sterimol/B3: 5.47581
  Sterimol/B4: 5.58808  Sterimol/L: 16.8304 
 
 Surface and Volume Properties
  Accessible surface: 638.017  Positive charged surface: 405.372  Negative charged surface: 232.645  Volume: 399.875
  Hydrophobic surface: 536.135  Hydrophilic surface: 101.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.