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VITASM-ZINC04824158

 MMsINC code: MMs03966731
Type: Neutral
Formula: C18H15N3O6
SMILES:   Oc1ccc(cc1NC(=O)CCN1C(=O)c2c(ccc([N+](=O)[O-])c2)C1=O)C
InChI:   InChI=1/C18H15N3O6/c1-10-2-5-15(22)14(8-10)19-16(23)6-7-20-17(24)12-4-3-11(21(26)27)9-13(12)18(20)25/h2-5,8-9,22H,6-7H2,1H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.333 g/mol  logS: -4.71528  SlogP: 2.23362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360034  Sterimol/B1: 2.07021  Sterimol/B2: 3.3488  Sterimol/B3: 4.21353
  Sterimol/B4: 6.86469  Sterimol/L: 19.8353 
 
 Surface and Volume Properties
  Accessible surface: 607.446  Positive charged surface: 318.611  Negative charged surface: 288.835  Volume: 317
  Hydrophobic surface: 365.832  Hydrophilic surface: 241.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.