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PUBCHEM-ZINC03608444

 MMsINC code: MMs03020951
Type: Ionized
Formula: C14H23N2O3+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1ccc(cc1)C(=O)N
InChI:   InChI=1/C14H22N2O3/c1-14(2,3)16-8-11(17)9-19-12-6-4-10(5-7-12)13(15)18/h4-7,11,16-17H,8-9H2,1-3H3,(H2,15,18)/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.349 g/mol  logS: -2.20902  SlogP: -0.1129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356569  Sterimol/B1: 2.28832  Sterimol/B2: 2.48524  Sterimol/B3: 4.67922
  Sterimol/B4: 5.44859  Sterimol/L: 17.8769 
 
 Surface and Volume Properties
  Accessible surface: 538.048  Positive charged surface: 379.542  Negative charged surface: 158.507  Volume: 276.5
  Hydrophobic surface: 333.774  Hydrophilic surface: 204.274
 
 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:


MMs03020950
PUBCHEM-ZINC03608444