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IFLAB-ZINC02701394

 MMsINC code: MMs01996192
Type: Neutral
Formula: C15H23NO3
SMILES:   O(CC(O)CNC(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/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.353 g/mol  logS: -2.29356  SlogP: 2.017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045373  Sterimol/B1: 2.56625  Sterimol/B2: 3.54885  Sterimol/B3: 3.6846
  Sterimol/B4: 7.44932  Sterimol/L: 15.6975 
 
 Surface and Volume Properties
  Accessible surface: 537.198  Positive charged surface: 356.278  Negative charged surface: 180.92  Volume: 276.625
  Hydrophobic surface: 402.143  Hydrophilic surface: 135.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01996193
IFLAB-ZINC02701394