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NCID-ZINC05707099

 MMsINC code: MMs02487947
Type: Neutral
Formula: C21H32O5
SMILES:   O1C2C1(C(C)C)C(O)C=C1C3(C(CCC12O)C(CCC3)(C(OC)=O)C)C
InChI:   InChI=1/C21H32O5/c1-12(2)21-15(22)11-14-18(3)8-6-9-19(4,17(23)25-5)13(18)7-10-20(14,24)16(21)26-21/h11-13,15-16,22,24H,6-10H2,1-5H3/t13-,15-,16+,18+,19-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.482 g/mol  logS: -3.51982  SlogP: 2.5915  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.181216  Sterimol/B1: 3.37029  Sterimol/B2: 4.49635  Sterimol/B3: 5.26549
  Sterimol/B4: 5.62153  Sterimol/L: 15.3473 
 
 Surface and Volume Properties
  Accessible surface: 577.495  Positive charged surface: 430.438  Negative charged surface: 147.057  Volume: 355.875
  Hydrophobic surface: 414.722  Hydrophilic surface: 162.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.