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IBS-ZINC02265615

 MMsINC code: MMs01818865
Type: Neutral
Formula: C19H21N3O5
SMILES:   O=C1N(C2CCCCC2)C(=O)NC(=O)C1C(Nc1cc(ccc1)C(O)=O)=C
InChI:   InChI=1/C19H21N3O5/c1-11(20-13-7-5-6-12(10-13)18(25)26)15-16(23)21-19(27)22(17(15)24)14-8-3-2-4-9-14/h5-7,10,14-15,20H,1-4,8-9H2,(H,25,26)(H,21,23,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.393 g/mol  logS: -3.7714  SlogP: 2.3377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125982  Sterimol/B1: 2.76755  Sterimol/B2: 3.95331  Sterimol/B3: 6.06732
  Sterimol/B4: 6.18537  Sterimol/L: 16.2111 
 
 Surface and Volume Properties
  Accessible surface: 602.791  Positive charged surface: 365.367  Negative charged surface: 237.425  Volume: 336.125
  Hydrophobic surface: 361.433  Hydrophilic surface: 241.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01818866
IBS-ZINC02265615