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ASINEX-ZINC04825489

 MMsINC code: MMs00374990
Type: Neutral
Formula: C17H19NO4
SMILES:   O=C1N(C(Cc2ccccc2)C(O)=O)C(=O)C2C1CCCC2
InChI:   InChI=1/C17H19NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10H2,(H,21,22)/t12-,13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.342 g/mol  logS: -3.11426  SlogP: 1.85747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156777  Sterimol/B1: 2.54995  Sterimol/B2: 3.52281  Sterimol/B3: 4.19806
  Sterimol/B4: 9.26909  Sterimol/L: 12.6311 
 
 Surface and Volume Properties
  Accessible surface: 500.207  Positive charged surface: 310.341  Negative charged surface: 189.866  Volume: 284
  Hydrophobic surface: 368.76  Hydrophilic surface: 131.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00374991
ASINEX-ZINC04825489