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MMsINC code: MMs00180968

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(c1cccc(C)c1C)c1ccc(NC(=O)c2ccccc2C(O)=O)cc1

InChI:

InChI=1/C22H19NO4/c1-14-6-5-9-20(15(14)2)27-17-12-10-16(11-13-17)23-21(24)18-7-3-4-8-19(18)22(25)26/h3-13H,1-2H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.826 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.74137	SlogP: 5.04624	Reactive groups: 0

Topological Properties
Globularity: 0.02789	Sterimol/B1: 2.9297	Sterimol/B2: 4.31263	Sterimol/B3: 4.54898
Sterimol/B4: 5.19056	Sterimol/L: 19.5173

Surface and Volume Properties
Accessible surface: 628.769	Positive charged surface: 368.965	Negative charged surface: 259.804	Volume: 344.5
Hydrophobic surface: 517.247	Hydrophilic surface: 111.522

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00180969
ASINEX-ZINC00820912