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OTAVA-ZINC01972473

 MMsINC code: MMs02574885
Type: Neutral
Formula: C20H19NO4
SMILES:   O=C1N(C(CC)C)C(=O)c2c1cc(cc2)C(OCc1ccccc1)=O
InChI:   InChI=1/C20H19NO4/c1-3-13(2)21-18(22)16-10-9-15(11-17(16)19(21)23)20(24)25-12-14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=57.4438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.375 g/mol  logS: -4.94055  SlogP: 3.7045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582073  Sterimol/B1: 2.48466  Sterimol/B2: 3.10142  Sterimol/B3: 4.86514
  Sterimol/B4: 5.64283  Sterimol/L: 18.5255 
 
 Surface and Volume Properties
  Accessible surface: 610.877  Positive charged surface: 353.719  Negative charged surface: 257.158  Volume: 325.375
  Hydrophobic surface: 464.132  Hydrophilic surface: 146.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.