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PUBCHEM-ZINC05583707

 MMsINC code: MMs03314142
Type: Neutral
Formula: C20H28N2O4
SMILES:   OC1CCCCC1NC(=O)c1ccccc1C(=O)NC1CCCCC1O
InChI:   InChI=1/C20H28N2O4/c23-17-11-5-3-9-15(17)21-19(25)13-7-1-2-8-14(13)20(26)22-16-10-4-6-12-18(16)24/h1-2,7-8,15-18,23-24H,3-6,9-12H2,(H,21,25)(H,22,26)/t15-,16-,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.454 g/mol  logS: -3.1839  SlogP: 1.7532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690161  Sterimol/B1: 2.43743  Sterimol/B2: 3.563  Sterimol/B3: 3.9559
  Sterimol/B4: 9.35173  Sterimol/L: 16.0351 
 
 Surface and Volume Properties
  Accessible surface: 633.129  Positive charged surface: 464.041  Negative charged surface: 169.088  Volume: 351.375
  Hydrophobic surface: 514.435  Hydrophilic surface: 118.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.