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CHEMBRIDGE-ZINC01160721

 MMsINC code: MMs00675956
Type: Neutral
Formula: C23H27NO3
SMILES:   OC1(c2c(N(CCC)C1=O)cccc2)CC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H27NO3/c1-5-14-24-19-9-7-6-8-18(19)23(27,21(24)26)15-20(25)16-10-12-17(13-11-16)22(2,3)4/h6-13,27H,5,14-15H2,1-4H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=100.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.473 g/mol  logS: -5.93057  SlogP: 4.5128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589129  Sterimol/B1: 2.32793  Sterimol/B2: 3.06818  Sterimol/B3: 4.91375
  Sterimol/B4: 9.21853  Sterimol/L: 18.0074 
 
 Surface and Volume Properties
  Accessible surface: 649.111  Positive charged surface: 406.881  Negative charged surface: 242.23  Volume: 373
  Hydrophobic surface: 503.125  Hydrophilic surface: 145.986
 
 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.