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ASINEX-ZINC00843969

 MMsINC code: MMs00189173
Type: Ionized
Formula: C24H22NO4-
SMILES:   O(c1c2c(ccc1)cccc2)c1ccc(NC(=O)C2CCCCC2C(=O)[O-])cc1
InChI:   InChI=1/C24H23NO4/c26-23(20-9-3-4-10-21(20)24(27)28)25-17-12-14-18(15-13-17)29-22-11-5-7-16-6-1-2-8-19(16)22/h1-2,5-8,11-15,20-21H,3-4,9-10H2,(H,25,26)(H,27,28)/p-1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.443 g/mol  logS: -6.59963  SlogP: 4.1269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826971  Sterimol/B1: 2.97145  Sterimol/B2: 3.5961  Sterimol/B3: 5.51548
  Sterimol/B4: 6.28516  Sterimol/L: 18.5157 
 
 Surface and Volume Properties
  Accessible surface: 646.872  Positive charged surface: 381.785  Negative charged surface: 258.157  Volume: 375
  Hydrophobic surface: 564.651  Hydrophilic surface: 82.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00189172
ASINEX-ZINC00843969