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AURORAFEINCHEMIE-ZINC06732234

 MMsINC code: MMs00480280
Type: Neutral
Formula: C15H24N2O3
SMILES:   O(C)c1c(OC)cc(cc1OC)C1NCCCCNC1
InChI:   InChI=1/C15H24N2O3/c1-18-13-8-11(9-14(19-2)15(13)20-3)12-10-16-6-4-5-7-17-12/h8-9,12,16-17H,4-7,10H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.368 g/mol  logS: -1.59584  SlogP: 1.822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118834  Sterimol/B1: 2.41803  Sterimol/B2: 3.50519  Sterimol/B3: 4.23913
  Sterimol/B4: 9.38639  Sterimol/L: 14.2333 
 
 Surface and Volume Properties
  Accessible surface: 532.252  Positive charged surface: 470.564  Negative charged surface: 61.6886  Volume: 283.375
  Hydrophobic surface: 471.322  Hydrophilic surface: 60.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00480281
AURORAFEINCHEMIE-ZINC06732234