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AURORAFEINCHEMIE-ZINC04025557

 MMsINC code: MMs00461312
Type: Neutral
Formula: C23H34O2
SMILES:   O=C1CCC2(C3C(C4CC(CC)C(C(=O)C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C23H34O2/c1-5-15-12-20-18-7-6-16-13-17(25)8-10-22(16,3)19(18)9-11-23(20,4)21(15)14(2)24/h13,15,18-21H,5-12H2,1-4H3/t15-,18-,19-,20-,21-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.523 g/mol  logS: -7.04604  SlogP: 5.3596  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.281729  Sterimol/B1: 2.22064  Sterimol/B2: 4.31108  Sterimol/B3: 4.65918
  Sterimol/B4: 7.26326  Sterimol/L: 13.7198 
 
 Surface and Volume Properties
  Accessible surface: 547.824  Positive charged surface: 379.335  Negative charged surface: 168.489  Volume: 356.375
  Hydrophobic surface: 438.152  Hydrophilic surface: 109.672
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.