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IFLAB-ZINC02701395

 MMsINC code: MMs01996195
Type: Ionized
Formula: C15H24NO3+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1ccccc1C(=O)C
InChI:   InChI=1/C15H23NO3/c1-11(17)13-7-5-6-8-14(13)19-10-12(18)9-16-15(2,3)4/h5-8,12,16,18H,9-10H2,1-4H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.361 g/mol  logS: -2.26917  SlogP: 0.9908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745649  Sterimol/B1: 2.25383  Sterimol/B2: 3.24708  Sterimol/B3: 4.17324
  Sterimol/B4: 7.58972  Sterimol/L: 14.9514 
 
 Surface and Volume Properties
  Accessible surface: 529.841  Positive charged surface: 366.479  Negative charged surface: 163.362  Volume: 282.375
  Hydrophobic surface: 427.438  Hydrophilic surface: 102.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01996194
IFLAB-ZINC02701395