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MMsINC code: MMs03194640

Type: Ionized
Formula: C₂₁H₁₆NO₄-

SMILES:

Oc1ccc(cc1NC(=O)c1ccccc1-c1ccccc1C(=O)[O-])C

InChI:

InChI=1/C21H17NO4/c1-13-10-11-19(23)18(12-13)22-20(24)16-8-4-2-6-14(16)15-7-3-5-9-17(15)21(25)26/h2-12,23H,1H3,(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6568 kcal/mol

Physical Properties
Molecular Weight: 346.362 g/mol	logS: -6.12307	SlogP: 2.98342	Reactive groups: 0

Topological Properties
Globularity: 0.258052	Sterimol/B1: 2.62512	Sterimol/B2: 4.87175	Sterimol/B3: 6.62939
Sterimol/B4: 6.82555	Sterimol/L: 14.4114

Surface and Volume Properties
Accessible surface: 571.905	Positive charged surface: 305.632	Negative charged surface: 265.703	Volume: 328
Hydrophobic surface: 464.054	Hydrophilic surface: 107.851

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03194639
PUBCHEM-ZINC05059656