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PUBCHEM-ZINC06067538

 MMsINC code: MMs03520486
Type: Neutral
Formula: C24H30O6
SMILES:   O1C2(CCC1=O)CCC1C3C4(OC4CC12C)C1(C(CC3C(OC)=O)=CC(=O)CC1)C
InChI:   InChI=1/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19-,21+,22-,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.498 g/mol  logS: -3.08942  SlogP: 3.1245  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.195557  Sterimol/B1: 2.35698  Sterimol/B2: 3.9188  Sterimol/B3: 5.59433
  Sterimol/B4: 9.20024  Sterimol/L: 15.1248 
 
 Surface and Volume Properties
  Accessible surface: 586.837  Positive charged surface: 384.268  Negative charged surface: 202.569  Volume: 384.625
  Hydrophobic surface: 428.709  Hydrophilic surface: 158.128
 
 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.