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ENAMINE-ZINC03465014

 MMsINC code: MMs01459134
Type: Neutral
Formula: C23H27NO4
SMILES:   O(CCCC)c1ccc(cc1)C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C23H27NO4/c1-2-3-15-27-19-13-11-18(12-14-19)23(26)28-16-22(25)24-21-10-6-8-17-7-4-5-9-20(17)21/h4-5,7,9,11-14,21H,2-3,6,8,10,15-16H2,1H3,(H,24,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.472 g/mol  logS: -5.70252  SlogP: 4.31157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406809  Sterimol/B1: 2.81292  Sterimol/B2: 3.29722  Sterimol/B3: 5.00347
  Sterimol/B4: 7.4923  Sterimol/L: 21.3373 
 
 Surface and Volume Properties
  Accessible surface: 709.532  Positive charged surface: 472  Negative charged surface: 237.532  Volume: 382.125
  Hydrophobic surface: 605.896  Hydrophilic surface: 103.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.