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PUBCHEM-ZINC05760457

 MMsINC code: MMs03373873
Type: Ionized
Formula: C14H24NO3+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(cc1)CCO
InChI:   InChI=1/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.35 g/mol  logS: -1.46218  SlogP: -0.06713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332596  Sterimol/B1: 2.32851  Sterimol/B2: 2.38092  Sterimol/B3: 4.31852
  Sterimol/B4: 5.26618  Sterimol/L: 19.0068 
 
 Surface and Volume Properties
  Accessible surface: 550.515  Positive charged surface: 409.269  Negative charged surface: 141.246  Volume: 272.5
  Hydrophobic surface: 401.458  Hydrophilic surface: 149.057
 
 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:


MMs03373872
PUBCHEM-ZINC05760457