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NCID-ZINC05104298

 MMsINC code: MMs02440641
Type: Neutral
Formula: C21H28O5
SMILES:   O(C)c1cc2CCC3C(CCC(C(OC)=O)(C)C3CC(OC)=O)c2cc1
InChI:   InChI=1/C21H28O5/c1-21(20(23)26-4)10-9-16-15-8-6-14(24-2)11-13(15)5-7-17(16)18(21)12-19(22)25-3/h6,8,11,16-18H,5,7,9-10,12H2,1-4H3/t16-,17+,18+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.45 g/mol  logS: -4.65929  SlogP: 3.49357  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214217  Sterimol/B1: 2.75767  Sterimol/B2: 2.88567  Sterimol/B3: 6.28413
  Sterimol/B4: 8.61068  Sterimol/L: 14.8964 
 
 Surface and Volume Properties
  Accessible surface: 593.721  Positive charged surface: 461.824  Negative charged surface: 131.897  Volume: 349.75
  Hydrophobic surface: 519.177  Hydrophilic surface: 74.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.