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CHEMDIV-ZINC03831165

 MMsINC code: MMs00916830
Type: Ionized
Formula: C17H28NO4+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1c2CC(O)C(O)Cc2ccc1
InChI:   InChI=1/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/p+1/t12-,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.414 g/mol  logS: -1.77072  SlogP: -0.39146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484368  Sterimol/B1: 2.51694  Sterimol/B2: 4.47002  Sterimol/B3: 4.90828
  Sterimol/B4: 5.75715  Sterimol/L: 16.4499 
 
 Surface and Volume Properties
  Accessible surface: 581.312  Positive charged surface: 422.374  Negative charged surface: 158.938  Volume: 317.875
  Hydrophobic surface: 409.662  Hydrophilic surface: 171.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00916829
CHEMDIV-ZINC03831165