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PUBCHEM-ZINC02684792

 MMsINC code: MMs02909761
Type: Ionized
Formula: C19H32NO3+
SMILES:   O(CC(O)C[NH2+]C(CC(C)(C)C)(C)C)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C19H31NO3/c1-14(21)15-7-9-17(10-8-15)23-12-16(22)11-20-19(5,6)13-18(2,3)4/h7-10,16,20,22H,11-13H2,1-6H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.469 g/mol  logS: -4.0166  SlogP: 2.4071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038758  Sterimol/B1: 3.08502  Sterimol/B2: 3.23275  Sterimol/B3: 4.09302
  Sterimol/B4: 5.2383  Sterimol/L: 19.9612 
 
 Surface and Volume Properties
  Accessible surface: 636.707  Positive charged surface: 438.735  Negative charged surface: 197.971  Volume: 353
  Hydrophobic surface: 483.343  Hydrophilic surface: 153.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02909760
PUBCHEM-ZINC02684792