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IBS-ZINC02285327

 MMsINC code: MMs01823754
Type: Ionized
Formula: C25H15N2O4-
SMILES:   o1c(ccc1\C=C(/C(=O)Nc1cc2c(cc1)cccc2)\C#N)-c1ccccc1C(=O)[O-]
InChI:   InChI=1/C25H16N2O4/c26-15-18(24(28)27-19-10-9-16-5-1-2-6-17(16)13-19)14-20-11-12-23(31-20)21-7-3-4-8-22(21)25(29)30/h1-14H,(H,27,28)(H,29,30)/p-1/b18-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.405 g/mol  logS: -8.50213  SlogP: 4.00898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288272  Sterimol/B1: 3.72202  Sterimol/B2: 3.75397  Sterimol/B3: 4.53987
  Sterimol/B4: 6.56117  Sterimol/L: 20.1185 
 
 Surface and Volume Properties
  Accessible surface: 688.651  Positive charged surface: 319.304  Negative charged surface: 358.343  Volume: 383.5
  Hydrophobic surface: 525.146  Hydrophilic surface: 163.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01823753
IBS-ZINC02285327