MMsINC Database Search


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MMsINC code: MMs00793796

Type: Neutral
Formula: C₂₂H₁₇NO₅

SMILES:

OC(=O)c1ccccc1-c1ccccc1C(=O)Nc1cccc(C(O)=O)c1C

InChI:

InChI=1/C22H17NO5/c1-13-14(21(25)26)11-6-12-19(13)23-20(24)17-9-4-2-7-15(17)16-8-3-5-10-18(16)22(27)28/h2-12H,1H3,(H,23,24)(H,25,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.386 kcal/mol

Physical Properties
Molecular Weight: 375.38 g/mol	logS: -5.88052	SlogP: 4.31072	Reactive groups: 0

Topological Properties
Globularity: 0.112862	Sterimol/B1: 3.67168	Sterimol/B2: 4.3728	Sterimol/B3: 4.67214
Sterimol/B4: 7.64266	Sterimol/L: 15.1331

Surface and Volume Properties
Accessible surface: 594.484	Positive charged surface: 345.73	Negative charged surface: 247.668	Volume: 342.125
Hydrophobic surface: 433.097	Hydrophilic surface: 161.387

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00793797
CHEMBRIDGE-ZINC04825012