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PUBCHEM-ZINC01457710

 MMsINC code: MMs02808074
Type: Neutral
Formula: C20H28N2O4
SMILES:   OCC1N(CCCC1)C(=O)c1cc(ccc1)C(=O)N1CCCCC1CO
InChI:   InChI=1/C20H28N2O4/c23-13-17-8-1-3-10-21(17)19(25)15-6-5-7-16(12-15)20(26)22-11-4-2-9-18(22)14-24/h5-7,12,17-18,23-24H,1-4,8-11,13-14H2/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.454 g/mol  logS: -2.56838  SlogP: 1.6606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610357  Sterimol/B1: 2.097  Sterimol/B2: 2.76514  Sterimol/B3: 5.21846
  Sterimol/B4: 7.02493  Sterimol/L: 16.2946 
 
 Surface and Volume Properties
  Accessible surface: 603.104  Positive charged surface: 466.761  Negative charged surface: 136.343  Volume: 345.625
  Hydrophobic surface: 484.819  Hydrophilic surface: 118.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.