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ENAMINE-ZINC03328723

 MMsINC code: MMs01375227
Type: Neutral
Formula: C17H17NO6
SMILES:   O1CCC(OC(=O)c2ccc(OCc3c(noc3C)C)cc2)C1=O
InChI:   InChI=1/C17H17NO6/c1-10-14(11(2)24-18-10)9-22-13-5-3-12(4-6-13)16(19)23-15-7-8-21-17(15)20/h3-6,15H,7-9H2,1-2H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=85.9346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.324 g/mol  logS: -3.6168  SlogP: 2.60914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769847  Sterimol/B1: 1.97634  Sterimol/B2: 4.01355  Sterimol/B3: 4.78342
  Sterimol/B4: 7.07315  Sterimol/L: 17.9729 
 
 Surface and Volume Properties
  Accessible surface: 587.944  Positive charged surface: 341.211  Negative charged surface: 246.733  Volume: 301
  Hydrophobic surface: 456.478  Hydrophilic surface: 131.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.