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AURORAFEINCHEMIE-ZINC05860577

 MMsINC code: MMs00476546
Type: Tautomer
Formula: C20H27NO4
SMILES:   O=C1C(c2ccccc2)C(=O)N(CCCCC)C(C)C1C(OCC)=O
InChI:   InChI=1/C20H27NO4/c1-4-6-10-13-21-14(3)16(20(24)25-5-2)18(22)17(19(21)23)15-11-8-7-9-12-15/h7-9,11-12,14,16-17H,4-6,10,13H2,1-3H3/t14-,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.439 g/mol  logS: -4.21973  SlogP: 2.9395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233497  Sterimol/B1: 2.67161  Sterimol/B2: 4.47399  Sterimol/B3: 4.58562
  Sterimol/B4: 7.75363  Sterimol/L: 14.2236 
 
 Surface and Volume Properties
  Accessible surface: 588.291  Positive charged surface: 404.712  Negative charged surface: 183.579  Volume: 347.125
  Hydrophobic surface: 453.5  Hydrophilic surface: 134.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00476545
AURORAFEINCHEMIE-ZINC05860577