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NANOSIN-ZINC02029671

 MMsINC code: MMs02201939
Type: Neutral
Formula: C21H20N2O4
SMILES:   O(Cc1ccccc1)c1cc2c([nH]cc2CCNC(=O)\C=C\C(O)=O)cc1
InChI:   InChI=1/C21H20N2O4/c24-20(8-9-21(25)26)22-11-10-16-13-23-19-7-6-17(12-18(16)19)27-14-15-4-2-1-3-5-15/h1-9,12-13,23H,10-11,14H2,(H,22,24)(H,25,26)/b9-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -4.20232  SlogP: 3.31277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466446  Sterimol/B1: 2.45477  Sterimol/B2: 3.43745  Sterimol/B3: 3.82622
  Sterimol/B4: 10.5045  Sterimol/L: 18.4626 
 
 Surface and Volume Properties
  Accessible surface: 674.41  Positive charged surface: 385.414  Negative charged surface: 284.717  Volume: 348
  Hydrophobic surface: 463.241  Hydrophilic surface: 211.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02201940
NANOSIN-ZINC02029671