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ENAMINE-ZINC04836152

 MMsINC code: MMs01555867
Type: Neutral
Formula: C18H17NO4
SMILES:   o1nc(C)c(COC(=O)c2cc3c(cc2OC)cccc3)c1C
InChI:   InChI=1/C18H17NO4/c1-11-16(12(2)23-19-11)10-22-18(20)15-8-13-6-4-5-7-14(13)9-17(15)21-3/h4-9H,10H2,1-3H3

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Potential Energy
Epot(MMFF94)=86.1046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.337 g/mol  logS: -4.7359  SlogP: 4.07664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129711  Sterimol/B1: 2.05982  Sterimol/B2: 5.39723  Sterimol/B3: 6.5166
  Sterimol/B4: 7.16373  Sterimol/L: 14.7435 
 
 Surface and Volume Properties
  Accessible surface: 566.933  Positive charged surface: 343.156  Negative charged surface: 214.046  Volume: 300.5
  Hydrophobic surface: 502.809  Hydrophilic surface: 64.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.