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ENAMINE-ZINC03323346

 MMsINC code: MMs01371484
Type: Ionized
Formula: C17H30NO2+
SMILES:   O(CC(O)C[NH2+]C(CC)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C17H29NO2/c1-6-13(2)18-11-15(19)12-20-16-9-7-14(8-10-16)17(3,4)5/h7-10,13,15,18-19H,6,11-12H2,1-5H3/p+1/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.432 g/mol  logS: -3.85104  SlogP: 2.0857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394214  Sterimol/B1: 2.48155  Sterimol/B2: 2.83168  Sterimol/B3: 4.45326
  Sterimol/B4: 5.01426  Sterimol/L: 18.8581 
 
 Surface and Volume Properties
  Accessible surface: 598.928  Positive charged surface: 443.294  Negative charged surface: 155.634  Volume: 319.125
  Hydrophobic surface: 464.549  Hydrophilic surface: 134.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01371483
ENAMINE-ZINC03323346