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MMsINC code: MMs03363701

Type: Ionized
Formula: C₁₇H₁₆NO₅-

SMILES:

O1C(C)=C(C(=O)NC(Cc2ccccc2)C(=O)[O-])C(=CC1=O)C

InChI:

InChI=1/C17H17NO5/c1-10-8-14(19)23-11(2)15(10)16(20)18-13(17(21)22)9-12-6-4-3-5-7-12/h3-8,13H,9H2,1-2H3,(H,18,20)(H,21,22)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2686 kcal/mol

Physical Properties
Molecular Weight: 314.317 g/mol	logS: -4.15053	SlogP: 0.24087	Reactive groups: 0

Topological Properties
Globularity: 0.212001	Sterimol/B1: 2.60245	Sterimol/B2: 3.23143	Sterimol/B3: 5.0798
Sterimol/B4: 8.08137	Sterimol/L: 13.5267

Surface and Volume Properties
Accessible surface: 520.727	Positive charged surface: 264.927	Negative charged surface: 255.8	Volume: 292.625
Hydrophobic surface: 349.364	Hydrophilic surface: 171.363

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03363700
PUBCHEM-ZINC05732028