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MMsINC code: MMs00095110

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

O=C1CCC(=C1CC(O)=O)c1ccccc1

InChI:

InChI=1/C13H12O3/c14-12-7-6-10(11(12)8-13(15)16)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5273 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -2.00523	SlogP: 2.2778	Reactive groups: 1

Topological Properties
Globularity: 0.15424	Sterimol/B1: 3.10435	Sterimol/B2: 3.43558	Sterimol/B3: 4.31104
Sterimol/B4: 5.79928	Sterimol/L: 11.7217

Surface and Volume Properties
Accessible surface: 418.43	Positive charged surface: 242.062	Negative charged surface: 176.368	Volume: 206.875
Hydrophobic surface: 294.487	Hydrophilic surface: 123.943

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

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Ions/Tautomers related molecules

MMs00095111
ASINEX-ZINC00232091