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COMGENEX-ZINC06833704

 MMsINC code: MMs01212996
Type: Ionized
Formula: C23H17N2O5-
SMILES:   O(c1cc(ccc1)C(CC(=O)[O-])c1c2cc([N+](=O)[O-])ccc2[nH]c1)c1cc
ccc1
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)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.398 g/mol  logS: -6.06342  SlogP: 4.1403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276122  Sterimol/B1: 3.86483  Sterimol/B2: 4.04315  Sterimol/B3: 5.17621
  Sterimol/B4: 7.39657  Sterimol/L: 13.5524 
 
 Surface and Volume Properties
  Accessible surface: 601.902  Positive charged surface: 297.548  Negative charged surface: 301.881  Volume: 367.5
  Hydrophobic surface: 407.424  Hydrophilic surface: 194.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs01212995
COMGENEX-ZINC06833704