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PUBCHEM-ZINC00256865

 MMsINC code: MMs02646604
Type: Neutral
Formula: C17H26N2O4
SMILES:   O1C(CN(CC1C)CCC(=O)Nc1ccc(OC)cc1OC)C
InChI:   InChI=1/C17H26N2O4/c1-12-10-19(11-13(2)23-12)8-7-17(20)18-15-6-5-14(21-3)9-16(15)22-4/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H,18,20)/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.405 g/mol  logS: -2.41344  SlogP: 2.1416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609736  Sterimol/B1: 2.44742  Sterimol/B2: 2.99447  Sterimol/B3: 5.72201
  Sterimol/B4: 7.23868  Sterimol/L: 18.528 
 
 Surface and Volume Properties
  Accessible surface: 622.138  Positive charged surface: 499.551  Negative charged surface: 122.587  Volume: 322.5
  Hydrophobic surface: 512.001  Hydrophilic surface: 110.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02646605
PUBCHEM-ZINC00256865