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NCID-ZINC05812126

 MMsINC code: MMs02501327
Type: Neutral
Formula: C15H18O4
SMILES:   O1C2\C=C(/CC\C=C(\C)/C(O)CC2C(=C)C1=O)\C=O
InChI:   InChI=1/C15H18O4/c1-9-4-3-5-11(8-16)6-14-12(7-13(9)17)10(2)15(18)19-14/h4,6,8,12-14,17H,2-3,5,7H2,1H3/b9-4+,11-6-/t12-,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=47.5567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.305 g/mol  logS: -1.70594  SlogP: 1.7006  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.256061  Sterimol/B1: 2.19579  Sterimol/B2: 3.35155  Sterimol/B3: 4.94185
  Sterimol/B4: 5.55946  Sterimol/L: 12.055 
 
 Surface and Volume Properties
  Accessible surface: 446.012  Positive charged surface: 270.18  Negative charged surface: 175.832  Volume: 257.25
  Hydrophobic surface: 244.257  Hydrophilic surface: 201.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.