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IFLAB-ZINC04134932

 MMsINC code: MMs02019686
Type: Neutral
Formula: C22H19NO4
SMILES:   O=C1N(CCCC(O)=O)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C22H19NO4/c24-16(25)10-5-11-23-21(26)19-17-12-6-1-2-7-13(12)18(20(19)22(23)27)15-9-4-3-8-14(15)17/h1-4,6-9,17-20H,5,10-11H2,(H,24,25)/t17-,18+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.397 g/mol  logS: -3.43842  SlogP: 2.7434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129227  Sterimol/B1: 2.25022  Sterimol/B2: 3.30884  Sterimol/B3: 4.68586
  Sterimol/B4: 7.97773  Sterimol/L: 16.651 
 
 Surface and Volume Properties
  Accessible surface: 594.406  Positive charged surface: 343.796  Negative charged surface: 250.61  Volume: 332.75
  Hydrophobic surface: 426.495  Hydrophilic surface: 167.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02019687
IFLAB-ZINC04134932