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CHEMDIV-ZINC04313794

 MMsINC code: MMs00933522
Type: Neutral
Formula: C21H23NO3
SMILES:   OC1(c2c(N(CCCC)C1=O)cccc2)CC(=O)c1ccc(cc1)C
InChI:   InChI=1/C21H23NO3/c1-3-4-13-22-18-8-6-5-7-17(18)21(25,20(22)24)14-19(23)16-11-9-15(2)10-12-16/h5-12,25H,3-4,13-14H2,1-2H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=77.7122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.419 g/mol  logS: -4.90013  SlogP: 3.91382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568411  Sterimol/B1: 2.11642  Sterimol/B2: 3.52669  Sterimol/B3: 3.95563
  Sterimol/B4: 9.23334  Sterimol/L: 18.0433 
 
 Surface and Volume Properties
  Accessible surface: 616.086  Positive charged surface: 380.885  Negative charged surface: 235.201  Volume: 339.5
  Hydrophobic surface: 523.55  Hydrophilic surface: 92.536
 
 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.