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NCID-ZINC04098261

 MMsINC code: MMs02382711
Type: Neutral
Formula: C19H26O7
SMILES:   O1CC12C1OC3C=C(CCC3(COC(=O)C)C2(C)C(OC(=O)C)C1O)C
InChI:   InChI=1/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.41 g/mol  logS: -2.56205  SlogP: 1.1249  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.298851  Sterimol/B1: 3.17666  Sterimol/B2: 4.01071  Sterimol/B3: 5.7517
  Sterimol/B4: 7.86178  Sterimol/L: 14.089 
 
 Surface and Volume Properties
  Accessible surface: 576.031  Positive charged surface: 360.705  Negative charged surface: 215.325  Volume: 337.875
  Hydrophobic surface: 424.948  Hydrophilic surface: 151.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.