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NCID-ZINC01679122

 MMsINC code: MMs02313732
Type: Neutral
Formula: C17H16N2O4
SMILES:   O1C2CCC1C(C(O)=O)C2C(=O)Nc1c2ncccc2ccc1
InChI:   InChI=1/C17H16N2O4/c20-16(13-11-6-7-12(23-11)14(13)17(21)22)19-10-5-1-3-9-4-2-8-18-15(9)10/h1-5,8,11-14H,6-7H2,(H,19,20)(H,21,22)/t11-,12+,13+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.325 g/mol  logS: -2.52817  SlogP: 2.0515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093912  Sterimol/B1: 2.50374  Sterimol/B2: 3.41329  Sterimol/B3: 4.42726
  Sterimol/B4: 7.13283  Sterimol/L: 14.9155 
 
 Surface and Volume Properties
  Accessible surface: 517.865  Positive charged surface: 331.62  Negative charged surface: 180.759  Volume: 280.125
  Hydrophobic surface: 363.22  Hydrophilic surface: 154.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02313733
NCID-ZINC01679122