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PUBCHEM-ZINC04237670

 MMsINC code: MMs03105522
Type: Ionized
Formula: C14H22NO3+
SMILES:   O(CCC)c1ccc(cc1)C([NH3+])CC(OCC)=O
InChI:   InChI=1/C14H21NO3/c1-3-9-18-12-7-5-11(6-8-12)13(15)10-14(16)17-4-2/h5-8,13H,3-4,9-10,15H2,1-2H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.334 g/mol  logS: -2.22207  SlogP: 1.8071  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0462712  Sterimol/B1: 2.97443  Sterimol/B2: 3.03531  Sterimol/B3: 4.00554
  Sterimol/B4: 5.41696  Sterimol/L: 19.079 
 
 Surface and Volume Properties
  Accessible surface: 546.763  Positive charged surface: 406.521  Negative charged surface: 140.241  Volume: 265.5
  Hydrophobic surface: 414.088  Hydrophilic surface: 132.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03105521
PUBCHEM-ZINC04237670