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PUBCHEM-ZINC03872992

 MMsINC code: MMs03081640
Type: Neutral
Formula: C20H30O5
SMILES:   OC1CCC(C2CC(O)C34C(CCC(C(=C)C3=O)C4O)C12CO)(C)C
InChI:   InChI=1/C20H30O5/c1-10-11-4-5-12-19(9-21)13(18(2,3)7-6-14(19)22)8-15(23)20(12,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12-,13-,14+,15+,17+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=248.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.455 g/mol  logS: -2.57194  SlogP: 1.0392  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.288941  Sterimol/B1: 2.78466  Sterimol/B2: 2.92191  Sterimol/B3: 5.51705
  Sterimol/B4: 5.95884  Sterimol/L: 13.2773 
 
 Surface and Volume Properties
  Accessible surface: 509.761  Positive charged surface: 377.744  Negative charged surface: 132.018  Volume: 327.25
  Hydrophobic surface: 297.963  Hydrophilic surface: 211.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.