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PUBCHEM-ZINC02694385

 MMsINC code: MMs02910880
Type: Ionized
Formula: C16H28NO3+
SMILES:   O(CC(O)C[NH2+]C(CO)(C)C)c1ccccc1C(C)C
InChI:   InChI=1/C16H27NO3/c1-12(2)14-7-5-6-8-15(14)20-10-13(19)9-17-16(3,4)11-18/h5-8,12-13,17-19H,9-11H2,1-4H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.404 g/mol  logS: -2.61806  SlogP: 0.884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059615  Sterimol/B1: 2.45575  Sterimol/B2: 2.57162  Sterimol/B3: 4.90059
  Sterimol/B4: 7.56362  Sterimol/L: 16.2361 
 
 Surface and Volume Properties
  Accessible surface: 580.002  Positive charged surface: 427.714  Negative charged surface: 152.288  Volume: 306.125
  Hydrophobic surface: 424.061  Hydrophilic surface: 155.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02910879
PUBCHEM-ZINC02694385