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AURORAFEINCHEMIE-ZINC06666100

 MMsINC code: MMs00478431
Type: Neutral
Formula: C16H22N2O4
SMILES:   O(C)C=1C(=O)Nc2c(cccc2)C=1OCC(O)CNC(C)C
InChI:   InChI=1/C16H22N2O4/c1-10(2)17-8-11(19)9-22-14-12-6-4-5-7-13(12)18-16(20)15(14)21-3/h4-7,10-11,17,19H,8-9H2,1-3H3,(H,18,20)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.362 g/mol  logS: -2.60683  SlogP: 1.3292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376814  Sterimol/B1: 2.4493  Sterimol/B2: 4.11975  Sterimol/B3: 4.12664
  Sterimol/B4: 6.4124  Sterimol/L: 16.935 
 
 Surface and Volume Properties
  Accessible surface: 570.58  Positive charged surface: 401.585  Negative charged surface: 168.995  Volume: 298
  Hydrophobic surface: 404.379  Hydrophilic surface: 166.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00478432
AURORAFEINCHEMIE-ZINC06666100