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ENAMINE-ZINC05974956

 MMsINC code: MMs01649203
Type: Tautomer
Formula: C18H27NO3
SMILES:   O(CC(O)CNC1CCCCC1C)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C18H27NO3/c1-13-5-3-4-6-18(13)19-11-16(21)12-22-17-9-7-15(8-10-17)14(2)20/h7-10,13,16,18-19,21H,3-6,11-12H2,1-2H3/t13-,16+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.418 g/mol  logS: -2.98484  SlogP: 2.7972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432386  Sterimol/B1: 2.37265  Sterimol/B2: 2.59957  Sterimol/B3: 5.30748
  Sterimol/B4: 5.89151  Sterimol/L: 18.858 
 
 Surface and Volume Properties
  Accessible surface: 602.918  Positive charged surface: 418.802  Negative charged surface: 184.116  Volume: 318
  Hydrophobic surface: 485.264  Hydrophilic surface: 117.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01649202
ENAMINE-ZINC05974956