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IBS-ZINC02117903

 MMsINC code: MMs01789264
Type: Neutral
Formula: C24H34O4
SMILES:   O1C2(CCC1=O)CCC1C3C(CCC12C)C1(C(=CC(OC(=O)C)CC1)CC3)C
InChI:   InChI=1/C24H34O4/c1-15(25)27-17-6-10-22(2)16(14-17)4-5-18-19(22)7-11-23(3)20(18)8-12-24(23)13-9-21(26)28-24/h14,17-20H,4-13H2,1-3H3/t17-,18+,19-,20-,22-,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.532 g/mol  logS: -5.71134  SlogP: 4.9567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116823  Sterimol/B1: 4.16092  Sterimol/B2: 4.36001  Sterimol/B3: 4.45287
  Sterimol/B4: 4.58301  Sterimol/L: 17.1135 
 
 Surface and Volume Properties
  Accessible surface: 599.424  Positive charged surface: 411.548  Negative charged surface: 187.876  Volume: 383.75
  Hydrophobic surface: 483.58  Hydrophilic surface: 115.844
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.