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OTAVA-ZINC01972507

 MMsINC code: MMs02574902
Type: Neutral
Formula: C21H21NO4
SMILES:   O=C1N(C(CC)C)C(=O)c2c1cc(cc2)C(OCc1ccc(cc1)C)=O
InChI:   InChI=1/C21H21NO4/c1-4-14(3)22-19(23)17-10-9-16(11-18(17)20(22)24)21(25)26-12-15-7-5-13(2)6-8-15/h5-11,14H,4,12H2,1-3H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=60.1048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.402 g/mol  logS: -5.41447  SlogP: 4.01292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498045  Sterimol/B1: 2.40261  Sterimol/B2: 4.21794  Sterimol/B3: 4.31366
  Sterimol/B4: 6.07507  Sterimol/L: 19.8171 
 
 Surface and Volume Properties
  Accessible surface: 636.759  Positive charged surface: 377.282  Negative charged surface: 259.477  Volume: 343.75
  Hydrophobic surface: 492.821  Hydrophilic surface: 143.938
 
 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.