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FDA-ZINC00113415

 MMsINC code: MMs01725105
Type: Ionized
Formula: C14H23N2O3+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(cc1)CC(=O)N
InChI:   InChI=1/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.349 g/mol  logS: -1.94328  SlogP: -0.57413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301338  Sterimol/B1: 2.70134  Sterimol/B2: 3.03362  Sterimol/B3: 3.65013
  Sterimol/B4: 4.67219  Sterimol/L: 18.3541 
 
 Surface and Volume Properties
  Accessible surface: 556.896  Positive charged surface: 403.638  Negative charged surface: 153.259  Volume: 277
  Hydrophobic surface: 357.282  Hydrophilic surface: 199.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01725104
FDA-ZINC00113415