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AURORAFEINCHEMIE-ZINC04023147

 MMsINC code: MMs00460754
Type: Neutral
Formula: C28H34O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CC=C(C(=O)c5ccccc5)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H34O3/c1-18(29)31-21-13-15-27(2)20(17-21)9-10-22-23-11-12-25(28(23,3)16-14-24(22)27)26(30)19-7-5-4-6-8-19/h4-9,12,21-24H,10-11,13-17H2,1-3H3/t21-,22-,23+,24-,27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.577 g/mol  logS: -7.46433  SlogP: 6.3001  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0543687  Sterimol/B1: 3.5979  Sterimol/B2: 3.61234  Sterimol/B3: 4.14083
  Sterimol/B4: 4.80339  Sterimol/L: 21.4236 
 
 Surface and Volume Properties
  Accessible surface: 679.766  Positive charged surface: 432.756  Negative charged surface: 247.01  Volume: 427.125
  Hydrophobic surface: 557.928  Hydrophilic surface: 121.838
 
 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.