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COMGENEX-ZINC06833704

 MMsINC code: MMs01212995
Type: Neutral
Formula: C23H18N2O5
SMILES:   O(c1cc(ccc1)C(CC(O)=O)c1c2cc([N+](=O)[O-])ccc2[nH]c1)c1ccccc
1
InChI:   InChI=1/C23H18N2O5/c26-23(27)13-19(21-14-24-22-10-9-16(25(28)29)12-20(21)22)15-5-4-8-18(11-15)30-17-6-2-1-3-7-17/h1-12,14,19,24H,13H2,(H,26,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.406 g/mol  logS: -5.80297  SlogP: 5.475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225357  Sterimol/B1: 3.4764  Sterimol/B2: 4.11218  Sterimol/B3: 5.17206
  Sterimol/B4: 9.51077  Sterimol/L: 14.1748 
 
 Surface and Volume Properties
  Accessible surface: 658.326  Positive charged surface: 329.276  Negative charged surface: 324.23  Volume: 366.375
  Hydrophobic surface: 450.56  Hydrophilic surface: 207.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01212996
COMGENEX-ZINC06833704