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AURORAFEINCHEMIE-ZINC04237873

 MMsINC code: MMs00469033
Type: Neutral
Formula: C16H23NO4
SMILES:   O(C)c1cc(ccc1OC)C1NCCC1C(OC(C)C)=O
InChI:   InChI=1/C16H23NO4/c1-10(2)21-16(18)12-7-8-17-15(12)11-5-6-13(19-3)14(9-11)20-4/h5-6,9-10,12,15,17H,7-8H2,1-4H3/t12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.363 g/mol  logS: -2.39582  SlogP: 2.4015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.409523  Sterimol/B1: 2.13121  Sterimol/B2: 3.13219  Sterimol/B3: 6.28623
  Sterimol/B4: 8.47581  Sterimol/L: 12.3865 
 
 Surface and Volume Properties
  Accessible surface: 525.974  Positive charged surface: 425.059  Negative charged surface: 100.914  Volume: 291.375
  Hydrophobic surface: 431.957  Hydrophilic surface: 94.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00469034
AURORAFEINCHEMIE-ZINC04237873