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ASINEX-ZINC02496189

 MMsINC code: MMs00273475
Type: Ionized
Formula: C21H19O4-
SMILES:   O(C(=O)C1C2c3c(C(c4c2cccc4)C1C(=O)[O-])cccc3)CCC
InChI:   InChI=1/C21H20O4/c1-2-11-25-21(24)19-17-14-9-5-3-7-12(14)16(18(19)20(22)23)13-8-4-6-10-15(13)17/h3-10,16-19H,2,11H2,1H3,(H,22,23)/p-1/t16-,17+,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.379 g/mol  logS: -3.9496  SlogP: 2.2129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191284  Sterimol/B1: 4.36989  Sterimol/B2: 4.37606  Sterimol/B3: 4.53576
  Sterimol/B4: 6.83701  Sterimol/L: 15.2974 
 
 Surface and Volume Properties
  Accessible surface: 570.561  Positive charged surface: 339.228  Negative charged surface: 231.333  Volume: 321.875
  Hydrophobic surface: 455.535  Hydrophilic surface: 115.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00273474
ASINEX-ZINC02496189