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NCID-ZINC03871794

MMsINC code: MMs02381449

Type: Neutral
Formula: C24H34O4
SMILES:   O1C=C(C=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(CC(O)CC1)CC3)C
InChI:   InChI=1/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18+,19-,20+,22+,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=181.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.532 g/mol  logS: -5.05742  SlogP: 4.118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171368  Sterimol/B1: 2.63475  Sterimol/B2: 3.29339  Sterimol/B3: 5.66604
  Sterimol/B4: 5.93401  Sterimol/L: 15.7869 
 
 Surface and Volume Properties
  Accessible surface: 571.095  Positive charged surface: 384.514  Negative charged surface: 186.582  Volume: 378.5
  Hydrophobic surface: 403.282  Hydrophilic surface: 167.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.