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ENAMINE-ZINC05602849

 MMsINC code: MMs01626573
Type: Neutral
Formula: C24H31NO4
SMILES:   O(C(c1ccccc1)c1ccccc1)CC(O)CN1CC(CCC1)C(OCC)=O
InChI:   InChI=1/C24H31NO4/c1-2-28-24(27)21-14-9-15-25(16-21)17-22(26)18-29-23(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-8,10-13,21-23,26H,2,9,14-18H2,1H3/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.515 g/mol  logS: -4.00857  SlogP: 3.5241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495961  Sterimol/B1: 3.95923  Sterimol/B2: 4.11484  Sterimol/B3: 5.55897
  Sterimol/B4: 5.86905  Sterimol/L: 20.8631 
 
 Surface and Volume Properties
  Accessible surface: 738.727  Positive charged surface: 511.238  Negative charged surface: 227.489  Volume: 406.875
  Hydrophobic surface: 648.273  Hydrophilic surface: 90.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01626574
ENAMINE-ZINC05602849