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CHEMBRIDGE-ZINC04166068

 MMsINC code: MMs00764233
Type: Neutral
Formula: C20H21NO3
SMILES:   OC1(c2c(N(CCCC)C1=O)cccc2)CC(=O)c1ccccc1
InChI:   InChI=1/C20H21NO3/c1-2-3-13-21-17-12-8-7-11-16(17)20(24,19(21)23)14-18(22)15-9-5-4-6-10-15/h4-12,24H,2-3,13-14H2,1H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=79.5412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -4.42621  SlogP: 3.6054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135449  Sterimol/B1: 2.21798  Sterimol/B2: 3.03659  Sterimol/B3: 5.22057
  Sterimol/B4: 10.1235  Sterimol/L: 14.6215 
 
 Surface and Volume Properties
  Accessible surface: 578.453  Positive charged surface: 355.131  Negative charged surface: 223.322  Volume: 320.625
  Hydrophobic surface: 484.957  Hydrophilic surface: 93.496
 
 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.