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NCID-ZINC06002695

 MMsINC code: MMs02514607
Type: Neutral
Formula: C20H27N3O6
SMILES:   O=C1NC(CCC(=O)NCCCCC1NC(OCc1ccccc1)=O)C(OC)=O
InChI:   InChI=1/C20H27N3O6/c1-28-19(26)16-10-11-17(24)21-12-6-5-9-15(18(25)22-16)23-20(27)29-13-14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13H2,1H3,(H,21,24)(H,22,25)(H,23,27)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.451 g/mol  logS: -3.19898  SlogP: 1.2859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161221  Sterimol/B1: 2.52317  Sterimol/B2: 3.27393  Sterimol/B3: 5.6982
  Sterimol/B4: 9.09888  Sterimol/L: 16.9368 
 
 Surface and Volume Properties
  Accessible surface: 654.921  Positive charged surface: 480.618  Negative charged surface: 174.304  Volume: 372.125
  Hydrophobic surface: 538.97  Hydrophilic surface: 115.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.