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AURORAFEINCHEMIE-ZINC03882029

 MMsINC code: MMs00457657
Type: Neutral
Formula: C24H34O4
SMILES:   O1C2(CCC1=O)CCC1C3C(CCC12C)C1(C(CC2(OCCO2)CC1)=CC3)C
InChI:   InChI=1/C24H34O4/c1-21-11-12-24(26-13-14-27-24)15-16(21)3-4-17-18(21)5-8-22(2)19(17)6-9-23(22)10-7-20(25)28-23/h3,17-19H,4-15H2,1-2H3/t17-,18-,19-,21+,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.532 g/mol  logS: -5.15259  SlogP: 4.7681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23266  Sterimol/B1: 2.1921  Sterimol/B2: 3.82369  Sterimol/B3: 4.8122
  Sterimol/B4: 8.7214  Sterimol/L: 13.1715 
 
 Surface and Volume Properties
  Accessible surface: 568.025  Positive charged surface: 423.852  Negative charged surface: 144.173  Volume: 375
  Hydrophobic surface: 460.142  Hydrophilic surface: 107.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.