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NCID-ZINC05350761

 MMsINC code: MMs02453850
Type: Neutral
Formula: C24H32O5
SMILES:   O1C=C(C=CC1=O)C1CC2OC23C2C(CCC13C)C1(CCC(O)CC1(O)CC2)C
InChI:   InChI=1/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,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)=176.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.515 g/mol  logS: -4.13045  SlogP: 3.2493  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169278  Sterimol/B1: 2.03867  Sterimol/B2: 3.06576  Sterimol/B3: 5.35986
  Sterimol/B4: 6.45632  Sterimol/L: 16.5251 
 
 Surface and Volume Properties
  Accessible surface: 570.009  Positive charged surface: 368.582  Negative charged surface: 201.426  Volume: 378.5
  Hydrophobic surface: 396.364  Hydrophilic surface: 173.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.