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PUBCHEM-ZINC02009323

 MMsINC code: MMs02848206
Type: Ionized
Formula: C14H22NO3+
SMILES:   O(CC)c1ccc(cc1)C(OCC[NH2+]C(C)C)=O
InChI:   InChI=1/C14H21NO3/c1-4-17-13-7-5-12(6-8-13)14(16)18-10-9-15-11(2)3/h5-8,11,15H,4,9-10H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.334 g/mol  logS: -2.54117  SlogP: 1.2139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402327  Sterimol/B1: 3.20466  Sterimol/B2: 3.2838  Sterimol/B3: 3.39227
  Sterimol/B4: 6.91014  Sterimol/L: 16.3665 
 
 Surface and Volume Properties
  Accessible surface: 541.901  Positive charged surface: 390.345  Negative charged surface: 151.555  Volume: 267.625
  Hydrophobic surface: 418.371  Hydrophilic surface: 123.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02848205
PUBCHEM-ZINC02009323