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NCID-ZINC05759116

 MMsINC code: MMs02495222
Type: Neutral
Formula: C23H32O8
SMILES:   O1CCC2C3(C(CC=C2C)C2(O)CC(=O)C(CC2CC13OC)C(OCC)=O)C(OC)=O
InChI:   InChI=1/C23H32O8/c1-5-30-19(25)15-10-14-11-22(29-4)23(20(26)28-3)16(8-9-31-22)13(2)6-7-18(23)21(14,27)12-17(15)24/h6,14-16,18,27H,5,7-12H2,1-4H3/t14-,15-,16+,18+,21-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.501 g/mol  logS: -2.30153  SlogP: 1.7844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166423  Sterimol/B1: 4.00142  Sterimol/B2: 4.5773  Sterimol/B3: 5.41815
  Sterimol/B4: 5.49046  Sterimol/L: 17.7235 
 
 Surface and Volume Properties
  Accessible surface: 631.707  Positive charged surface: 477.461  Negative charged surface: 154.245  Volume: 398.625
  Hydrophobic surface: 497.427  Hydrophilic surface: 134.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.