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MMsINC code: MMs03006771

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

Oc1ccc(NC(=O)\C=C\c2ccccc2)cc1C(O)=O

InChI:

InChI=1/C16H13NO4/c18-14-8-7-12(10-13(14)16(20)21)17-15(19)9-6-11-4-2-1-3-5-11/h1-10,18H,(H,17,19)(H,20,21)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9108 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -3.46814	SlogP: 2.7423	Reactive groups: 0

Topological Properties
Globularity: 0.0137321	Sterimol/B1: 2.45091	Sterimol/B2: 2.86173	Sterimol/B3: 4.38324
Sterimol/B4: 5.17192	Sterimol/L: 17.1234

Surface and Volume Properties
Accessible surface: 524.871	Positive charged surface: 286.288	Negative charged surface: 238.582	Volume: 263.5
Hydrophobic surface: 344.087	Hydrophilic surface: 180.784

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03006772
PUBCHEM-ZINC03193165