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NCID-ZINC04972913

 MMsINC code: MMs02421684
Type: Neutral
Formula: C19H24O7
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)C(C)C)\C=C/1\CCC3OC3(C2)C(OC\1)O
InChI:   InChI=1/C19H24O7/c1-9(2)16(20)24-12-6-11-4-5-14-19(26-14,18(22)23-8-11)7-13-15(12)10(3)17(21)25-13/h6,9,12-15,18,22H,3-5,7-8H2,1-2H3/b11-6-/t12-,13+,14+,15+,18+,19-/m0/s1

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Potential Energy
Epot(MMFF94)=175.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.394 g/mol  logS: -2.43978  SlogP: 1.2485  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.212029  Sterimol/B1: 2.55926  Sterimol/B2: 3.6579  Sterimol/B3: 6.06845
  Sterimol/B4: 8.19567  Sterimol/L: 13.4378 
 
 Surface and Volume Properties
  Accessible surface: 553.134  Positive charged surface: 346.95  Negative charged surface: 206.185  Volume: 327.375
  Hydrophobic surface: 314.528  Hydrophilic surface: 238.606
 
 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.