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CHEMBRIDGE-ZINC02950239

 MMsINC code: MMs00743123
Type: Neutral
Formula: C16H21NO4
SMILES:   O(C(=O)C(C(OCC)=O)=CNc1cc(C)c(cc1)C)CC
InChI:   InChI=1/C16H21NO4/c1-5-20-15(18)14(16(19)21-6-2)10-17-13-8-7-11(3)12(4)9-13/h7-10,17H,5-6H2,1-4H3

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Potential Energy
Epot(MMFF94)=65.9209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.347 g/mol  logS: -3.8821  SlogP: 2.72544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124443  Sterimol/B1: 2.53782  Sterimol/B2: 2.5672  Sterimol/B3: 2.74832
  Sterimol/B4: 7.30648  Sterimol/L: 16.6707 
 
 Surface and Volume Properties
  Accessible surface: 570.475  Positive charged surface: 371.884  Negative charged surface: 198.591  Volume: 290.125
  Hydrophobic surface: 455.335  Hydrophilic surface: 115.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.