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PUBCHEM-ZINC06358986

 MMsINC code: MMs03685421
Type: Neutral
Formula: C16H24N2O4
SMILES:   OC(=O)C(NCCCO)CC(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C16H24N2O4/c1-11(2)12-4-6-13(7-5-12)18-15(20)10-14(16(21)22)17-8-3-9-19/h4-7,11,14,17,19H,3,8-10H2,1-2H3,(H,18,20)(H,21,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.378 g/mol  logS: -2.73526  SlogP: 1.5638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415453  Sterimol/B1: 2.47818  Sterimol/B2: 4.68618  Sterimol/B3: 5.49032
  Sterimol/B4: 6.1569  Sterimol/L: 15.9606 
 
 Surface and Volume Properties
  Accessible surface: 603.031  Positive charged surface: 424.473  Negative charged surface: 178.558  Volume: 306.25
  Hydrophobic surface: 378.017  Hydrophilic surface: 225.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.