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MICROSOURCE-ZINC00057473

 MMsINC code: MMs02187724
Type: Ionized
Formula: C16H23N2O3+
SMILES:   Oc1c2NC(=O)C=Cc2c(cc1)C(O)C([NH2+]C(C)C)CC
InChI:   InChI=1/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/p+1/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.371 g/mol  logS: -2.55021  SlogP: 1.2368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179543  Sterimol/B1: 2.18822  Sterimol/B2: 3.14352  Sterimol/B3: 6.47938
  Sterimol/B4: 6.78761  Sterimol/L: 13.7276 
 
 Surface and Volume Properties
  Accessible surface: 530.237  Positive charged surface: 351.643  Negative charged surface: 178.594  Volume: 295.625
  Hydrophobic surface: 317  Hydrophilic surface: 213.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02187723
MICROSOURCE-ZINC00057473