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CHEMBRIDGE-ZINC02824817

 MMsINC code: MMs00720611
Type: Ionized
Formula: C15H24NO3+
SMILES:   O(CCC[NH2+]C(CC)C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C15H23NO3/c1-4-12(2)16-10-5-11-19-14-8-6-13(7-9-14)15(17)18-3/h6-9,12,16H,4-5,10-11H2,1-3H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.361 g/mol  logS: -2.6175  SlogP: 1.604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251904  Sterimol/B1: 2.49247  Sterimol/B2: 3.0101  Sterimol/B3: 4.45785
  Sterimol/B4: 5.30649  Sterimol/L: 19.0585 
 
 Surface and Volume Properties
  Accessible surface: 577.209  Positive charged surface: 432.962  Negative charged surface: 144.247  Volume: 284.75
  Hydrophobic surface: 472.606  Hydrophilic surface: 104.603
 
 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:


MMs00720610
CHEMBRIDGE-ZINC02824817