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CHEMBLOCK-ZINC00104986

 MMsINC code: MMs00498082
Type: Ionized
Formula: C19H26NO4-
SMILES:   O(C(C)C)c1ccc(cc1)C(NC(=O)C1CCCCC1)CC(=O)[O-]
InChI:   InChI=1/C19H27NO4/c1-13(2)24-16-10-8-14(9-11-16)17(12-18(21)22)20-19(23)15-6-4-3-5-7-15/h8-11,13,15,17H,3-7,12H2,1-2H3,(H,20,23)(H,21,22)/p-1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.42 g/mol  logS: -4.22854  SlogP: 2.4469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850317  Sterimol/B1: 2.129  Sterimol/B2: 3.52998  Sterimol/B3: 3.96403
  Sterimol/B4: 9.93878  Sterimol/L: 16.1873 
 
 Surface and Volume Properties
  Accessible surface: 625.776  Positive charged surface: 419.247  Negative charged surface: 206.529  Volume: 337.5
  Hydrophobic surface: 463.376  Hydrophilic surface: 162.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00498081
CHEMBLOCK-ZINC00104986