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IFLAB-ZINC02701407

 MMsINC code: MMs01996203
Type: Ionized
Formula: C15H24NO4+
SMILES:   O(CC(O)C[NH2+]C(CC)CO)c1ccccc1C(=O)C
InChI:   InChI=1/C15H23NO4/c1-3-12(9-17)16-8-13(19)10-20-15-7-5-4-6-14(15)11(2)18/h4-7,12-13,16-17,19H,3,8-10H2,1-2H3/p+1/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.36 g/mol  logS: -1.61398  SlogP: -0.0368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516827  Sterimol/B1: 3.33952  Sterimol/B2: 3.7695  Sterimol/B3: 3.85737
  Sterimol/B4: 5.74051  Sterimol/L: 16.7863 
 
 Surface and Volume Properties
  Accessible surface: 562.085  Positive charged surface: 404.121  Negative charged surface: 157.964  Volume: 289.25
  Hydrophobic surface: 421.741  Hydrophilic surface: 140.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01996202
IFLAB-ZINC02701407