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NCID-ZINC01722768

 MMsINC code: MMs02347174
Type: Ionized
Formula: C16H25N2O4+
SMILES:   Oc1ccc(cc1)CC(NC(=O)C([NH3+])CC(C)C)C(OC)=O
InChI:   InChI=1/C16H24N2O4/c1-10(2)8-13(17)15(20)18-14(16(21)22-3)9-11-4-6-12(19)7-5-11/h4-7,10,13-14,19H,8-9,17H2,1-3H3,(H,18,20)/p+1/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.386 g/mol  logS: -2.86509  SlogP: 0.24907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173322  Sterimol/B1: 2.88229  Sterimol/B2: 5.31685  Sterimol/B3: 6.24302
  Sterimol/B4: 7.14182  Sterimol/L: 13.6104 
 
 Surface and Volume Properties
  Accessible surface: 596.503  Positive charged surface: 427.057  Negative charged surface: 169.447  Volume: 312.75
  Hydrophobic surface: 398.605  Hydrophilic surface: 197.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02347173
NCID-ZINC01722768