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COMGENEX-ZINC06677249

 MMsINC code: MMs01179697
Type: Neutral
Formula: C16H23NO4
SMILES:   o1cccc1C(=O)N(CC1CC1C(OCC)=O)C(C)(C)C
InChI:   InChI=1/C16H23NO4/c1-5-20-15(19)12-9-11(12)10-17(16(2,3)4)14(18)13-7-6-8-21-13/h6-8,11-12H,5,9-10H2,1-4H3/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=120.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.363 g/mol  logS: -3.07702  SlogP: 2.7195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878593  Sterimol/B1: 2.72462  Sterimol/B2: 4.46823  Sterimol/B3: 4.61517
  Sterimol/B4: 4.69423  Sterimol/L: 16.7959 
 
 Surface and Volume Properties
  Accessible surface: 544.269  Positive charged surface: 355.374  Negative charged surface: 188.895  Volume: 293.375
  Hydrophobic surface: 405.325  Hydrophilic surface: 138.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.