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ENAMINE-ZINC03400681

 MMsINC code: MMs01419856
Type: Neutral
Formula: C19H21NO3
SMILES:   O(C(=O)c1ccc(N(C)C)cc1)C(C(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C19H21NO3/c1-13-5-7-15(8-6-13)18(21)14(2)23-19(22)16-9-11-17(12-10-16)20(3)4/h5-12,14H,1-4H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=99.3619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -4.5944  SlogP: 3.48922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307578  Sterimol/B1: 2.56285  Sterimol/B2: 4.06939  Sterimol/B3: 4.14402
  Sterimol/B4: 5.08104  Sterimol/L: 19.6675 
 
 Surface and Volume Properties
  Accessible surface: 599.754  Positive charged surface: 385.308  Negative charged surface: 214.446  Volume: 317.375
  Hydrophobic surface: 516.986  Hydrophilic surface: 82.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.