MMsINC Database Search


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MMsINC code: MMs02297836

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

Oc1ccc(cc1C(=O)NCCc1ccccc1)\C=C\c1cc(O)ccc1O

InChI:

InChI=1/C23H21NO4/c25-19-9-11-21(26)18(15-19)8-6-17-7-10-22(27)20(14-17)23(28)24-13-12-16-4-2-1-3-5-16/h1-11,14-15,25-27H,12-13H2,(H,24,28)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.995 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -4.83526	SlogP: 3.94627	Reactive groups: 0

Topological Properties
Globularity: 0.0228462	Sterimol/B1: 3.61431	Sterimol/B2: 3.63484	Sterimol/B3: 4.47498
Sterimol/B4: 8.0128	Sterimol/L: 20.6934

Surface and Volume Properties
Accessible surface: 688.251	Positive charged surface: 396.924	Negative charged surface: 291.327	Volume: 364.75
Hydrophobic surface: 512.271	Hydrophilic surface: 175.98

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: no related molecules available.