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PUBCHEM-ZINC06067546

 MMsINC code: MMs03520494
Type: Neutral
Formula: C21H30O5
SMILES:   OC1C2C(C3CCC(CCO)C3(C1)C=O)CC(O)C1=CC(=O)CCC12C
InChI:   InChI=1/C21H30O5/c1-20-6-4-13(24)8-16(20)17(25)9-14-15-3-2-12(5-7-22)21(15,11-23)10-18(26)19(14)20/h8,11-12,14-15,17-19,22,25-26H,2-7,9-10H2,1H3/t12-,14+,15+,17+,18+,19-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.466 g/mol  logS: -2.38509  SlogP: 1.6375  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0962375  Sterimol/B1: 2.20016  Sterimol/B2: 3.26807  Sterimol/B3: 5.12282
  Sterimol/B4: 5.84778  Sterimol/L: 16.7652 
 
 Surface and Volume Properties
  Accessible surface: 546.984  Positive charged surface: 390.352  Negative charged surface: 156.632  Volume: 344.125
  Hydrophobic surface: 349.772  Hydrophilic surface: 197.212
 
 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.