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ENAMINE-ZINC06936415

 MMsINC code: MMs01713483
Type: Tautomer
Formula: C19H23NO3
SMILES:   O(CC(O)CNCCC)c1ccc(cc1)C(=O)c1ccccc1
InChI:   InChI=1/C19H23NO3/c1-2-12-20-13-17(21)14-23-18-10-8-16(9-11-18)19(22)15-6-4-3-5-7-15/h3-11,17,20-21H,2,12-14H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.397 g/mol  logS: -3.60145  SlogP: 2.6569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149264  Sterimol/B1: 2.53984  Sterimol/B2: 3.42346  Sterimol/B3: 4.02223
  Sterimol/B4: 4.52121  Sterimol/L: 22.0411 
 
 Surface and Volume Properties
  Accessible surface: 618.616  Positive charged surface: 401.601  Negative charged surface: 217.015  Volume: 321
  Hydrophobic surface: 498.77  Hydrophilic surface: 119.846
 
 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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Parent related molecule:


MMs01713482
ENAMINE-ZINC06936415