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IBS-ZINC04023863

 MMsINC code: MMs01874463
Type: Ionized
Formula: C23H20NO5-
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)/p-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.415 g/mol  logS: -4.52266  SlogP: 2.5863  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.201095  Sterimol/B1: 2.02693  Sterimol/B2: 3.00191  Sterimol/B3: 5.8319
  Sterimol/B4: 9.67754  Sterimol/L: 15.934 
 
 Surface and Volume Properties
  Accessible surface: 624.374  Positive charged surface: 375.262  Negative charged surface: 249.112  Volume: 367.125
  Hydrophobic surface: 468.796  Hydrophilic surface: 155.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01874462
IBS-ZINC04023863