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MMsINC code: MMs02686734

Type: Neutral
Formula: C₁₃H₁₀O₃

SMILES:

o1cccc1\C=C(\C(O)=O)/c1ccccc1

InChI:

InChI=1/C13H10O3/c14-13(15)12(9-11-7-4-8-16-11)10-5-2-1-3-6-10/h1-9H,(H,14,15)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0217 kcal/mol

Physical Properties
Molecular Weight: 214.22 g/mol	logS: -3.38916	SlogP: 2.9048	Reactive groups: 0

Topological Properties
Globularity: 0.100011	Sterimol/B1: 2.71266	Sterimol/B2: 3.21695	Sterimol/B3: 3.25974
Sterimol/B4: 5.27791	Sterimol/L: 13.6912

Surface and Volume Properties
Accessible surface: 424.63	Positive charged surface: 231.568	Negative charged surface: 193.062	Volume: 204.75
Hydrophobic surface: 345.972	Hydrophilic surface: 78.658

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02686735
PUBCHEM-ZINC00453508