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MMsINC code: MMs03198753

Type: Neutral
Formula: C₂₂H₁₇NO₆

SMILES:

O(c1cc(C(O)=O)c(cc1)C(O)=O)c1ccc(NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C22H17NO6/c24-20(12-14-4-2-1-3-5-14)23-15-6-8-16(9-7-15)29-17-10-11-18(21(25)26)19(13-17)22(27)28/h1-11,13H,12H2,(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)=114.649 kcal/mol

Physical Properties
Molecular Weight: 391.379 g/mol	logS: -5.13785	SlogP: 4.05647	Reactive groups: 0

Topological Properties
Globularity: 0.0902864	Sterimol/B1: 2.47173	Sterimol/B2: 4.11525	Sterimol/B3: 4.65011
Sterimol/B4: 8.73525	Sterimol/L: 16.5789

Surface and Volume Properties
Accessible surface: 662.713	Positive charged surface: 386.976	Negative charged surface: 275.737	Volume: 354
Hydrophobic surface: 453.705	Hydrophilic surface: 209.008

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

MMs03198754
PUBCHEM-ZINC05092960