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CHEMBRIDGE-ZINC04881815

 MMsINC code: MMs00808490
Type: Neutral
Formula: C20H22N2O5
SMILES:   O1CCCC1CNc1ccc(cc1N1C(=O)C2C(CC=CC2)C1=O)C(O)=O
InChI:   InChI=1/C20H22N2O5/c23-18-14-5-1-2-6-15(14)19(24)22(18)17-10-12(20(25)26)7-8-16(17)21-11-13-4-3-9-27-13/h1-2,7-8,10,13-15,21H,3-6,9,11H2,(H,25,26)/t13-,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -2.40947  SlogP: 2.4313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110808  Sterimol/B1: 3.97864  Sterimol/B2: 4.05849  Sterimol/B3: 4.32284
  Sterimol/B4: 10.4246  Sterimol/L: 13.1298 
 
 Surface and Volume Properties
  Accessible surface: 617.077  Positive charged surface: 406.06  Negative charged surface: 211.017  Volume: 342
  Hydrophobic surface: 419.468  Hydrophilic surface: 197.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs00808491
CHEMBRIDGE-ZINC04881815