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MMsINC code: MMs01250624

Type: Tautomer
Formula: C₁₂H₁₂O₃

SMILES:

O(CC=C)c1ccc(cc1)\C=C\C(O)=O

InChI:

InChI=1/C12H12O3/c1-2-9-15-11-6-3-10(4-7-11)5-8-12(13)14/h2-8H,1,9H2,(H,13,14)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0324 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -2.40671	SlogP: 2.3492	Reactive groups: 0

Topological Properties
Globularity: 0.0116596	Sterimol/B1: 2.0971	Sterimol/B2: 2.70415	Sterimol/B3: 3.0884
Sterimol/B4: 5.28734	Sterimol/L: 16.0779

Surface and Volume Properties
Accessible surface: 434.869	Positive charged surface: 233.524	Negative charged surface: 201.344	Volume: 205
Hydrophobic surface: 265.55	Hydrophilic surface: 169.319

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:

MMs01250623
ENAMINE-ZINC02390388