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IBS-ZINC04023863

 MMsINC code: MMs01874462
Type: Neutral
Formula: C23H21NO5
SMILES:   O(C)c1ccc(cc1)C1C2=C(N(C(=O)C1)c1ccc(cc1)C(O)=O)CCCC2=O
InChI:   InChI=1/C23H21NO5/c1-29-17-11-7-14(8-12-17)18-13-21(26)24(19-3-2-4-20(25)22(18)19)16-9-5-15(6-10-16)23(27)28/h5-12,18H,2-4,13H2,1H3,(H,27,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.423 g/mol  logS: -4.26221  SlogP: 3.921  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.20539  Sterimol/B1: 2.35539  Sterimol/B2: 3.4109  Sterimol/B3: 5.66411
  Sterimol/B4: 10.4043  Sterimol/L: 15.6858 
 
 Surface and Volume Properties
  Accessible surface: 612.722  Positive charged surface: 388.318  Negative charged surface: 224.405  Volume: 362
  Hydrophobic surface: 444.128  Hydrophilic surface: 168.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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


MMs01874463
IBS-ZINC04023863