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ASINEX-ZINC04008934

 MMsINC code: MMs00295901
Type: Neutral
Formula: C15H17NO3
SMILES:   Oc1ccccc1N1C(=O)C2C(CCC(C2)C)C1=O
InChI:   InChI=1/C15H17NO3/c1-9-6-7-10-11(8-9)15(19)16(14(10)18)12-4-2-3-5-13(12)17/h2-5,9-11,17H,6-8H2,1H3/t9-,10+,11-/m1/s1

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Potential Energy
Epot(MMFF94)=60.4606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.305 g/mol  logS: -3.26618  SlogP: 2.3178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126822  Sterimol/B1: 2.82765  Sterimol/B2: 3.8413  Sterimol/B3: 4.09459
  Sterimol/B4: 5.64259  Sterimol/L: 13.7653 
 
 Surface and Volume Properties
  Accessible surface: 460.499  Positive charged surface: 290.018  Negative charged surface: 170.481  Volume: 246.75
  Hydrophobic surface: 343.777  Hydrophilic surface: 116.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.