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NCID-ZINC04915324

 MMsINC code: MMs02415691
Type: Neutral
Formula: C24H32O6
SMILES:   O1C=C(C=CC1=O)C1CCC2(O)C3C(CCC12C)C1(CCC(O)CC1(O)CC3)C=O
InChI:   InChI=1/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17+,18-,19+,21+,22-,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.514 g/mol  logS: -3.22369  SlogP: 2.4119  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155791  Sterimol/B1: 3.17534  Sterimol/B2: 3.27546  Sterimol/B3: 5.46762
  Sterimol/B4: 5.86348  Sterimol/L: 16.8216 
 
 Surface and Volume Properties
  Accessible surface: 573.018  Positive charged surface: 367.324  Negative charged surface: 205.694  Volume: 385
  Hydrophobic surface: 368.668  Hydrophilic surface: 204.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.