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AURORAFEINCHEMIE-ZINC03843794

 MMsINC code: MMs00456775
Type: Neutral
Formula: C29H36O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(O)(C#Cc5ccccc5)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C29H36O3/c1-20(30)32-23-12-15-27(2)22(19-23)9-10-24-25(27)13-16-28(3)26(24)14-18-29(28,31)17-11-21-7-5-4-6-8-21/h4-9,23-26,31H,10,12-16,18-19H2,1-3H3/t23-,24-,25-,26-,27+,28-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.604 g/mol  logS: -6.93094  SlogP: 5.66371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10124  Sterimol/B1: 2.23486  Sterimol/B2: 3.25448  Sterimol/B3: 5.17751
  Sterimol/B4: 9.49064  Sterimol/L: 18.3699 
 
 Surface and Volume Properties
  Accessible surface: 705.571  Positive charged surface: 462.399  Negative charged surface: 243.172  Volume: 444.375
  Hydrophobic surface: 597.757  Hydrophilic surface: 107.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.