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CHEMBLOCK-ZINC00132100

 MMsINC code: MMs00501053
Type: Neutral
Formula: C19H24N2O4
SMILES:   Oc1cc(ccc1)C1NC(=O)NC(C)=C1C(OCC1CCCCC1)=O
InChI:   InChI=1/C19H24N2O4/c1-12-16(18(23)25-11-13-6-3-2-4-7-13)17(21-19(24)20-12)14-8-5-9-15(22)10-14/h5,8-10,13,17,22H,2-4,6-7,11H2,1H3,(H2,20,21,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.411 g/mol  logS: -4.32998  SlogP: 3.2391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13699  Sterimol/B1: 2.13542  Sterimol/B2: 2.69921  Sterimol/B3: 5.16836
  Sterimol/B4: 8.81084  Sterimol/L: 15.0119 
 
 Surface and Volume Properties
  Accessible surface: 560.171  Positive charged surface: 373.482  Negative charged surface: 186.689  Volume: 329.75
  Hydrophobic surface: 412.707  Hydrophilic surface: 147.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.