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MMsINC code: MMs01535618

Type: Tautomer
Formula: C₁₂H₁₀O₃

SMILES:

O1CC(=Cc2c1cccc2)\C=C\C(O)=O

InChI:

InChI=1/C12H10O3/c13-12(14)6-5-9-7-10-3-1-2-4-11(10)15-8-9/h1-7H,8H2,(H,13,14)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6674 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -2.57473	SlogP: 2.1032	Reactive groups: 0

Topological Properties
Globularity: 0.00963111	Sterimol/B1: 2.52033	Sterimol/B2: 2.58002	Sterimol/B3: 3.0907
Sterimol/B4: 4.74552	Sterimol/L: 14.3254

Surface and Volume Properties
Accessible surface: 402.715	Positive charged surface: 219.136	Negative charged surface: 183.579	Volume: 190.875
Hydrophobic surface: 279.73	Hydrophilic surface: 122.985

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01535617
ENAMINE-ZINC04218626