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ENAMINE-ZINC02625195

 MMsINC code: MMs01258224
Type: Tautomer
Formula: C23H31NO3
SMILES:   O(C(c1ccc(cc1)C)c1ccccc1)CC(O)CN1CCCCC1CO
InChI:   InChI=1/C23H31NO3/c1-18-10-12-20(13-11-18)23(19-7-3-2-4-8-19)27-17-22(26)15-24-14-6-5-9-21(24)16-25/h2-4,7-8,10-13,21-23,25-26H,5-6,9,14-17H2,1H3/t21-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.505 g/mol  logS: -3.98986  SlogP: 3.40422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109337  Sterimol/B1: 2.13379  Sterimol/B2: 3.22936  Sterimol/B3: 5.08641
  Sterimol/B4: 10.2001  Sterimol/L: 17.4784 
 
 Surface and Volume Properties
  Accessible surface: 687.203  Positive charged surface: 487.378  Negative charged surface: 199.825  Volume: 385.5
  Hydrophobic surface: 618.886  Hydrophilic surface: 68.317
 
 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:


MMs01258223
ENAMINE-ZINC02625195