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ASINEX-ZINC04140407

 MMsINC code: MMs00310020
Type: Neutral
Formula: C20H19NO3
SMILES:   O(C)c1ccccc1C1Nc2c(cc(cc2)C(O)=O)C2C1CC=C2
InChI:   InChI=1/C20H19NO3/c1-24-18-8-3-2-5-15(18)19-14-7-4-6-13(14)16-11-12(20(22)23)9-10-17(16)21-19/h2-6,8-11,13-14,19,21H,7H2,1H3,(H,22,23)/t13-,14+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.376 g/mol  logS: -3.64036  SlogP: 4.3154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112308  Sterimol/B1: 2.20802  Sterimol/B2: 2.33074  Sterimol/B3: 4.96795
  Sterimol/B4: 9.0599  Sterimol/L: 15.6773 
 
 Surface and Volume Properties
  Accessible surface: 542.93  Positive charged surface: 356.528  Negative charged surface: 186.402  Volume: 311.75
  Hydrophobic surface: 399.162  Hydrophilic surface: 143.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00310021
ASINEX-ZINC04140407