MMsINC Database Search


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MMsINC code: MMs00458825

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

O1C(=CC(OCc2ccccc2)=CC1=O)C

InChI:

InChI=1/C13H12O3/c1-10-7-12(8-13(14)16-10)15-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6438 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -3.40662	SlogP: 2.8141	Reactive groups: 0

Topological Properties
Globularity: 0.079937	Sterimol/B1: 2.37371	Sterimol/B2: 3.61409	Sterimol/B3: 3.6217
Sterimol/B4: 6.24558	Sterimol/L: 14.4383

Surface and Volume Properties
Accessible surface: 443.84	Positive charged surface: 240.233	Negative charged surface: 203.606	Volume: 213
Hydrophobic surface: 369.288	Hydrophilic surface: 74.552

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.