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NCID-ZINC01857424

 MMsINC code: MMs02372519
Type: Neutral
Formula: C14H18O7
SMILES:   O1C(C(OCC=C)=C(OC(=O)C)C1=O)C1OC(OC1)(C)C
InChI:   InChI=1/C14H18O7/c1-5-6-17-11-10(9-7-18-14(3,4)21-9)20-13(16)12(11)19-8(2)15/h5,9-10H,1,6-7H2,2-4H3/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=65.7394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.291 g/mol  logS: -2.77006  SlogP: 1.0406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149005  Sterimol/B1: 2.76978  Sterimol/B2: 3.08024  Sterimol/B3: 5.065
  Sterimol/B4: 7.89314  Sterimol/L: 12.9063 
 
 Surface and Volume Properties
  Accessible surface: 533.277  Positive charged surface: 324.33  Negative charged surface: 208.947  Volume: 272.75
  Hydrophobic surface: 337.884  Hydrophilic surface: 195.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.