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PUBCHEM-ZINC05134464

 MMsINC code: MMs03209433
Type: Neutral
Formula: C21H30O5
SMILES:   O=C1CCC2(C3C(C4CCC(C(=O)CO)C4(CC3)CO)CCC2=C1)CO
InChI:   InChI=1/C21H30O5/c22-10-19(26)18-4-3-16-15-2-1-13-9-14(25)5-7-20(13,11-23)17(15)6-8-21(16,18)12-24/h9,15-18,22-24H,1-8,10-12H2/t15-,16-,17-,18+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.466 g/mol  logS: -2.8655  SlogP: 1.6407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157004  Sterimol/B1: 2.42561  Sterimol/B2: 3.64031  Sterimol/B3: 4.78835
  Sterimol/B4: 6.41093  Sterimol/L: 15.6589 
 
 Surface and Volume Properties
  Accessible surface: 548.841  Positive charged surface: 401.212  Negative charged surface: 147.628  Volume: 342.875
  Hydrophobic surface: 357.037  Hydrophilic surface: 191.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.