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CHEMSTAR-ZINC01320490

 MMsINC code: MMs01078362
Type: Neutral
Formula: C25H23NO3
SMILES:   OC1(c2c(N(Cc3cc(ccc3)C)C1=O)cccc2)CC(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H23NO3/c1-17-10-12-20(13-11-17)23(27)15-25(29)21-8-3-4-9-22(21)26(24(25)28)16-19-7-5-6-18(2)14-19/h3-14,29H,15-16H2,1-2H3/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=101.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -6.09775  SlogP: 4.88874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466018  Sterimol/B1: 3.24138  Sterimol/B2: 4.58583  Sterimol/B3: 5.00411
  Sterimol/B4: 7.06352  Sterimol/L: 19.2918 
 
 Surface and Volume Properties
  Accessible surface: 661.041  Positive charged surface: 380.515  Negative charged surface: 280.526  Volume: 383.25
  Hydrophobic surface: 586.499  Hydrophilic surface: 74.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.