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AURORAFEINCHEMIE-ZINC04292923

 MMsINC code: MMs00469259
Type: Neutral
Formula: C26H34O2
SMILES:   O(Cc1ccccc1)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C26H34O2/c1-25-14-12-20(27)16-19(25)8-9-21-22-10-11-24(26(22,2)15-13-23(21)25)28-17-18-6-4-3-5-7-18/h3-7,16,21-24H,8-15,17H2,1-2H3/t21-,22+,23+,24+,25+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.556 g/mol  logS: -6.57715  SlogP: 6.3701  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0822385  Sterimol/B1: 2.80234  Sterimol/B2: 4.56226  Sterimol/B3: 4.72789
  Sterimol/B4: 5.09325  Sterimol/L: 19.1008 
 
 Surface and Volume Properties
  Accessible surface: 637.232  Positive charged surface: 427.92  Negative charged surface: 209.312  Volume: 395.625
  Hydrophobic surface: 557.046  Hydrophilic surface: 80.186
 
 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.