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AURORAFEINCHEMIE-ZINC06732226

 MMsINC code: MMs00480267
Type: Ionized
Formula: C13H21N2O3+
SMILES:   O(C)c1c(OC)cc(cc1OC)C1[NH2+]CCNC1
InChI:   InChI=1/C13H20N2O3/c1-16-11-6-9(10-8-14-4-5-15-10)7-12(17-2)13(11)18-3/h6-7,10,14-15H,4-5,8H2,1-3H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.322 g/mol  logS: -1.16791  SlogP: 0.0156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116197  Sterimol/B1: 2.0784  Sterimol/B2: 3.1873  Sterimol/B3: 4.3063
  Sterimol/B4: 9.45105  Sterimol/L: 14.0255 
 
 Surface and Volume Properties
  Accessible surface: 498.094  Positive charged surface: 456.937  Negative charged surface: 41.1575  Volume: 256.875
  Hydrophobic surface: 409.709  Hydrophilic surface: 88.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00480266
AURORAFEINCHEMIE-ZINC06732226