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NCID-ZINC05808093

 MMsINC code: MMs02498146
Type: Neutral
Formula: C12H18O5
SMILES:   O1C(\C=C\C(=C/C(OC)=O)\C)C(O)COC1C
InChI:   InChI=1/C12H18O5/c1-8(6-12(14)15-3)4-5-11-10(13)7-16-9(2)17-11/h4-6,9-11,13H,7H2,1-3H3/b5-4+,8-6+/t9-,10+,11+/m1/s1

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Potential Energy
Epot(MMFF94)=61.1732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.271 g/mol  logS: -1.78027  SlogP: 0.7842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072076  Sterimol/B1: 2.45554  Sterimol/B2: 2.91347  Sterimol/B3: 3.89973
  Sterimol/B4: 6.03103  Sterimol/L: 16.2167 
 
 Surface and Volume Properties
  Accessible surface: 490.989  Positive charged surface: 360.382  Negative charged surface: 130.607  Volume: 235.125
  Hydrophobic surface: 368.643  Hydrophilic surface: 122.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.