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ENAMINE-ZINC06831111

 MMsINC code: MMs01700948
Type: Neutral
Formula: C21H22N2O5
SMILES:   O(CCC)c1ccc(N2C(=O)C(Nc3ccc(cc3)CC(O)=O)CC2=O)cc1
InChI:   InChI=1/C21H22N2O5/c1-2-11-28-17-9-7-16(8-10-17)23-19(24)13-18(21(23)27)22-15-5-3-14(4-6-15)12-20(25)26/h3-10,18,22H,2,11-13H2,1H3,(H,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -4.10008  SlogP: 2.84647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549778  Sterimol/B1: 3.14084  Sterimol/B2: 4.32348  Sterimol/B3: 5.43566
  Sterimol/B4: 7.62296  Sterimol/L: 20.1476 
 
 Surface and Volume Properties
  Accessible surface: 674.745  Positive charged surface: 423.569  Negative charged surface: 251.175  Volume: 359.25
  Hydrophobic surface: 470.939  Hydrophilic surface: 203.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01700949
ENAMINE-ZINC06831111