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COMGENEX-ZINC06724486

 MMsINC code: MMs01195110
Type: Neutral
Formula: C25H22NO3-
SMILES:   O(c1cc(ccc1)C(CC(=O)[O-])c1c2c(n(c1)CC)cccc2)c1ccccc1
InChI:   InChI=1/C25H23NO3/c1-2-26-17-23(21-13-6-7-14-24(21)26)22(16-25(27)28)18-9-8-12-20(15-18)29-19-10-4-3-5-11-19/h3-15,17,22H,2,16H2,1H3,(H,27,28)/p-1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.455 g/mol  logS: -5.49441  SlogP: 4.9918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205775  Sterimol/B1: 2.28912  Sterimol/B2: 2.92266  Sterimol/B3: 8.27655
  Sterimol/B4: 8.74865  Sterimol/L: 16.5439 
 
 Surface and Volume Properties
  Accessible surface: 677.098  Positive charged surface: 379.199  Negative charged surface: 294.442  Volume: 386
  Hydrophobic surface: 561.035  Hydrophilic surface: 116.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01195111
COMGENEX-ZINC06724486