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MMsINC code: MMs03197785

Type: Neutral
Formula: C₂₂H₁₇NO₅

SMILES:

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

InChI:

InChI=1/C22H17NO5/c24-20(25)13-14-9-11-15(12-10-14)23-21(26)18-7-3-1-5-16(18)17-6-2-4-8-19(17)22(27)28/h1-12H,13H2,(H,23,26)(H,24,25)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.852 kcal/mol

Physical Properties
Molecular Weight: 375.38 g/mol	logS: -5.78152	SlogP: 3.93117	Reactive groups: 0

Topological Properties
Globularity: 0.103546	Sterimol/B1: 3.30449	Sterimol/B2: 3.38108	Sterimol/B3: 5.54597
Sterimol/B4: 8.72844	Sterimol/L: 16.6237

Surface and Volume Properties
Accessible surface: 615.844	Positive charged surface: 363.527	Negative charged surface: 250.656	Volume: 346.75
Hydrophobic surface: 441.128	Hydrophilic surface: 174.716

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

MMs03197786
PUBCHEM-ZINC05077402