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ENAMINE-ZINC03500156

 MMsINC code: MMs01476359
Type: Neutral
Formula: C17H17NO6
SMILES:   O1CCC(OC(=O)c2cc3c(cc2)C(=O)N(CCCC)C3=O)C1=O
InChI:   InChI=1/C17H17NO6/c1-2-3-7-18-14(19)11-5-4-10(9-12(11)15(18)20)16(21)24-13-6-8-23-17(13)22/h4-5,9,13H,2-3,6-8H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=45.8447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.324 g/mol  logS: -4.11944  SlogP: 1.555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371702  Sterimol/B1: 2.22714  Sterimol/B2: 3.52868  Sterimol/B3: 4.70577
  Sterimol/B4: 5.10242  Sterimol/L: 19.5781 
 
 Surface and Volume Properties
  Accessible surface: 582.416  Positive charged surface: 366.099  Negative charged surface: 216.317  Volume: 299
  Hydrophobic surface: 386.676  Hydrophilic surface: 195.74
 
 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.