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ASINEX-ZINC00249760

 MMsINC code: MMs00099335
Type: Neutral
Formula: C18H19NO5
SMILES:   O(C(=O)C=1C2(O)C(O)(NC=1C)c1c(cccc1)C2=O)C1CCCC1
InChI:   InChI=1/C18H19NO5/c1-10-14(16(21)24-11-6-2-3-7-11)17(22)15(20)12-8-4-5-9-13(12)18(17,23)19-10/h4-5,8-9,11,19,22-23H,2-3,6-7H2,1H3/t17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=142.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.352 g/mol  logS: -3.33126  SlogP: 1.4336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791643  Sterimol/B1: 2.06914  Sterimol/B2: 3.51486  Sterimol/B3: 3.80226
  Sterimol/B4: 9.12853  Sterimol/L: 15.3362 
 
 Surface and Volume Properties
  Accessible surface: 554.875  Positive charged surface: 367.895  Negative charged surface: 186.979  Volume: 301.125
  Hydrophobic surface: 418.155  Hydrophilic surface: 136.72
 
 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.