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SIAL-ZINC05273950

 MMsINC code: MMs03927397
Type: Neutral
Formula: C20H30O7
SMILES:   O1CC12C1OC3C=C(C)C(OC(=O)CC(C)C)CC3(CO)C2(C)C(O)C1O
InChI:   InChI=1/C20H30O7/c1-10(2)5-14(22)26-12-7-19(8-21)13(6-11(12)3)27-17-15(23)16(24)18(19,4)20(17)9-25-20/h6,10,12-13,15-17,21,23-24H,5,7-9H2,1-4H3/t12-,13+,15+,16+,17+,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.453 g/mol  logS: -2.46483  SlogP: 0.5511  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136153  Sterimol/B1: 2.28651  Sterimol/B2: 4.2273  Sterimol/B3: 4.69497
  Sterimol/B4: 7.36389  Sterimol/L: 15.6601 
 
 Surface and Volume Properties
  Accessible surface: 576.094  Positive charged surface: 404.064  Negative charged surface: 172.029  Volume: 354.625
  Hydrophobic surface: 361.882  Hydrophilic surface: 214.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.