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AURORAFEINCHEMIE-ZINC06744880

 MMsINC code: MMs00480944
Type: Ionized
Formula: C15H23N2O3+
SMILES:   Oc1cc(ccc1)C1[NH2+]CCN(C1)C(OC(C)(C)C)=O
InChI:   InChI=1/C15H22N2O3/c1-15(2,3)20-14(19)17-8-7-16-13(10-17)11-5-4-6-12(18)9-11/h4-6,9,13,16,18H,7-8,10H2,1-3H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.36 g/mol  logS: -2.01291  SlogP: 1.3429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963979  Sterimol/B1: 2.51569  Sterimol/B2: 2.68014  Sterimol/B3: 4.88799
  Sterimol/B4: 6.16251  Sterimol/L: 16.0337 
 
 Surface and Volume Properties
  Accessible surface: 541.876  Positive charged surface: 394.958  Negative charged surface: 146.918  Volume: 285.75
  Hydrophobic surface: 388.006  Hydrophilic surface: 153.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00480943
AURORAFEINCHEMIE-ZINC06744880