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NCID-ZINC05339412

 MMsINC code: MMs02452438
Type: Neutral
Formula: C23H34O12
SMILES:   O1C(C(OC(=O)C)COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC1CC
CCC1
InChI:   InChI=1/C23H34O12/c1-12(24)29-11-18(30-13(2)25)19-20(31-14(3)26)21(32-15(4)27)22(33-16(5)28)23(35-19)34-17-9-7-6-8-10-17/h17-23H,6-11H2,1-5H3/t18-,19+,20-,21-,22-,23+/m0/s1

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Potential Energy
Epot(MMFF94)=91.5965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.513 g/mol  logS: -3.45418  SlogP: 1.3505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.374907  Sterimol/B1: 2.12333  Sterimol/B2: 2.93517  Sterimol/B3: 8.40992
  Sterimol/B4: 12.828  Sterimol/L: 14.437 
 
 Surface and Volume Properties
  Accessible surface: 786.38  Positive charged surface: 516.209  Negative charged surface: 270.172  Volume: 458.5
  Hydrophobic surface: 636.307  Hydrophilic surface: 150.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.