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NCID-ZINC04098211

 MMsINC code: MMs02382700
Type: Neutral
Formula: C19H22O7
SMILES:   O1C2\C=C\3/CCC4OC4(CC(OC(=O)C(C)=C)C2C(=C)C1=O)C(OC/3)O
InChI:   InChI=1/C19H22O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,12-15,18,22H,1,3-5,7-8H2,2H3/b11-6-/t12-,13+,14-,15+,18-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=156.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.378 g/mol  logS: -2.54206  SlogP: 1.1686  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155974  Sterimol/B1: 3.3875  Sterimol/B2: 4.49573  Sterimol/B3: 4.61223
  Sterimol/B4: 6.55063  Sterimol/L: 13.657 
 
 Surface and Volume Properties
  Accessible surface: 526.952  Positive charged surface: 314.569  Negative charged surface: 212.383  Volume: 324.5
  Hydrophobic surface: 305.771  Hydrophilic surface: 221.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.