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IFLAB-ZINC00142430

 MMsINC code: MMs01975143
Type: Neutral
Formula: C16H15NO3
SMILES:   OC(=O)c1cc(NC(=O)CCc2ccccc2)ccc1
InChI:   InChI=1/C16H15NO3/c18-15(10-9-12-5-2-1-3-6-12)17-14-8-4-7-13(11-14)16(19)20/h1-8,11H,9-10H2,(H,17,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.3 g/mol  logS: -3.26766  SlogP: 2.95607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360501  Sterimol/B1: 3.03528  Sterimol/B2: 3.57124  Sterimol/B3: 4.48712
  Sterimol/B4: 4.62417  Sterimol/L: 16.7187 
 
 Surface and Volume Properties
  Accessible surface: 525.113  Positive charged surface: 303.778  Negative charged surface: 221.335  Volume: 262.75
  Hydrophobic surface: 384.468  Hydrophilic surface: 140.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01975144
IFLAB-ZINC00142430