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CHEMBRIDGE-ZINC04248096

 MMsINC code: MMs00766631
Type: Ionized
Formula: C19H31N2O4+
SMILES:   O(CC(C)c1ccccc1)CC(O)C[NH+]1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C19H30N2O4/c1-3-25-19(23)21-11-9-20(10-12-21)13-18(22)15-24-14-16(2)17-7-5-4-6-8-17/h4-8,16,18,22H,3,9-15H2,1-2H3/p+1/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.467 g/mol  logS: -2.05473  SlogP: 0.5246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034082  Sterimol/B1: 2.3206  Sterimol/B2: 3.67214  Sterimol/B3: 3.70593
  Sterimol/B4: 6.31707  Sterimol/L: 22.6573 
 
 Surface and Volume Properties
  Accessible surface: 692.593  Positive charged surface: 532.633  Negative charged surface: 159.959  Volume: 368.625
  Hydrophobic surface: 564.841  Hydrophilic surface: 127.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00766630
CHEMBRIDGE-ZINC04248096