MMsINC Database Search


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MMsINC code: MMs00692183

Type: Neutral
Formula: C₂₂H₁₇NO₄

SMILES:

OC(=O)c1ccccc1-c1ccccc1C(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C22H17NO4/c1-14(24)15-10-12-16(13-11-15)23-21(25)19-8-4-2-6-17(19)18-7-3-5-9-20(18)22(26)27/h2-13H,1H3,(H,23,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.441 kcal/mol

Physical Properties
Molecular Weight: 359.381 g/mol	logS: -6.06292	SlogP: 4.5067	Reactive groups: 0

Topological Properties
Globularity: 0.106722	Sterimol/B1: 3.73926	Sterimol/B2: 5.05218	Sterimol/B3: 6.04826
Sterimol/B4: 6.07923	Sterimol/L: 16.0702

Surface and Volume Properties
Accessible surface: 604.314	Positive charged surface: 337.28	Negative charged surface: 265.172	Volume: 338
Hydrophobic surface: 479.778	Hydrophilic surface: 124.536

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00692184
CHEMBRIDGE-ZINC01230335