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IBS-ZINC04844021

 MMsINC code: MMs01900890
Type: Neutral
Formula: C21H21NO3
SMILES:   O=C1C=C(C)/C(=N/OC(=O)c2ccc(cc2)C)/C2C1C1CCC2C=C1
InChI:   InChI=1/C21H21NO3/c1-12-3-5-16(6-4-12)21(24)25-22-20-13(2)11-17(23)18-14-7-9-15(10-8-14)19(18)20/h3-7,9,11,14-15,18-19H,8,10H2,1-2H3/b22-20-/t14-,15+,18+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=125.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.403 g/mol  logS: -4.54986  SlogP: 3.86522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0567129  Sterimol/B1: 3.17896  Sterimol/B2: 4.30812  Sterimol/B3: 4.43699
  Sterimol/B4: 6.51424  Sterimol/L: 15.9167 
 
 Surface and Volume Properties
  Accessible surface: 567.913  Positive charged surface: 348.97  Negative charged surface: 218.943  Volume: 325.25
  Hydrophobic surface: 469.094  Hydrophilic surface: 98.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.