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PUBCHEM-ZINC05601324

 MMsINC code: MMs03320718
Type: Neutral
Formula: C21H26O8
SMILES:   O1C2\C=C(\CCC3OC3(CC(OC(=O)C(C)=C)C2C(=C)C1=O)CO)/COC(=O)C
InChI:   InChI=1/C21H26O8/c1-11(2)19(24)28-16-8-21(10-22)17(29-21)6-5-14(9-26-13(4)23)7-15-18(16)12(3)20(25)27-15/h7,15-18,22H,1,3,5-6,8-10H2,2,4H3/b14-7+/t15-,16+,17-,18+,21+/m1/s1

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Potential Energy
Epot(MMFF94)=150.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.431 g/mol  logS: -2.78538  SlogP: 1.3754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.204447  Sterimol/B1: 4.25804  Sterimol/B2: 4.98573  Sterimol/B3: 5.55847
  Sterimol/B4: 5.60542  Sterimol/L: 16.2263 
 
 Surface and Volume Properties
  Accessible surface: 628.702  Positive charged surface: 361.684  Negative charged surface: 267.017  Volume: 377.25
  Hydrophobic surface: 362.657  Hydrophilic surface: 266.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.