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ASINEX-ZINC04025909

 MMsINC code: MMs00297228
Type: Neutral
Formula: C18H21NO5
SMILES:   OC12C(C(OCCCCC)=O)=C(NC1(O)c1c(cccc1)C2=O)C
InChI:   InChI=1/C18H21NO5/c1-3-4-7-10-24-16(21)14-11(2)19-18(23)13-9-6-5-8-12(13)15(20)17(14,18)22/h5-6,8-9,19,22-23H,3-4,7,10H2,1-2H3/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=78.5947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.368 g/mol  logS: -3.93476  SlogP: 1.6812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620631  Sterimol/B1: 3.50412  Sterimol/B2: 4.29666  Sterimol/B3: 4.48172
  Sterimol/B4: 6.40395  Sterimol/L: 17.5074 
 
 Surface and Volume Properties
  Accessible surface: 577.925  Positive charged surface: 377.949  Negative charged surface: 199.976  Volume: 312.125
  Hydrophobic surface: 419.668  Hydrophilic surface: 158.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.