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IFLAB-ZINC02694442

 MMsINC code: MMs01994647
Type: Ionized
Formula: C17H30NO2+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1ccccc1C(CC)C
InChI:   InChI=1/C17H29NO2/c1-6-13(2)15-9-7-8-10-16(15)20-12-14(19)11-18-17(3,4)5/h7-10,13-14,18-19H,6,11-12H2,1-5H3/p+1/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.432 g/mol  logS: -3.66303  SlogP: 2.3017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672468  Sterimol/B1: 1.969  Sterimol/B2: 2.59648  Sterimol/B3: 4.8932
  Sterimol/B4: 9.03711  Sterimol/L: 15.3445 
 
 Surface and Volume Properties
  Accessible surface: 593.219  Positive charged surface: 432.183  Negative charged surface: 161.036  Volume: 316
  Hydrophobic surface: 467.203  Hydrophilic surface: 126.016
 
 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:


MMs01994646
IFLAB-ZINC02694442