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NCID-ZINC04991585

 MMsINC code: MMs02425310
Type: Neutral
Formula: C24H36O5
SMILES:   O1CCOC12CC1CCC3C4CCC5(COC(CC3C1(CC2)C)C45C)C(OC)=O
InChI:   InChI=1/C24H36O5/c1-21-8-9-24(28-10-11-29-24)13-15(21)4-5-16-17-6-7-23(20(25)26-3)14-27-19(12-18(16)21)22(17,23)2/h15-19H,4-14H2,1-3H3/t15-,16+,17-,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)=204.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.547 g/mol  logS: -5.36305  SlogP: 3.9403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12932  Sterimol/B1: 2.00701  Sterimol/B2: 3.40905  Sterimol/B3: 5.15873
  Sterimol/B4: 6.68017  Sterimol/L: 18.7056 
 
 Surface and Volume Properties
  Accessible surface: 606.084  Positive charged surface: 496.443  Negative charged surface: 109.641  Volume: 390.875
  Hydrophobic surface: 535.88  Hydrophilic surface: 70.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.