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MMsINC code: MMs03541257

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

Oc1ccc(cc1)\C=C\C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C16H13NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-10,18H,(H,17,19)(H,20,21)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.759 kcal/mol

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

Topological Properties
Globularity: 0.0084652	Sterimol/B1: 2.4791	Sterimol/B2: 2.5794	Sterimol/B3: 3.4065
Sterimol/B4: 6.35945	Sterimol/L: 16.9095

Surface and Volume Properties
Accessible surface: 515.695	Positive charged surface: 281.729	Negative charged surface: 233.966	Volume: 263.25
Hydrophobic surface: 341.941	Hydrophilic surface: 173.754

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

MMs03541258
PUBCHEM-ZINC06095202