MMsINC Database Search


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MMsINC code: MMs02405386

Type: Neutral
Formula: C₁₁H₁₀O₃

SMILES:

O1CC(O)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C11H10O3/c12-10-7-14-11(13)9(10)6-8-4-2-1-3-5-8/h1-5,12H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1765 kcal/mol

Physical Properties
Molecular Weight: 190.198 g/mol	logS: -2.16641	SlogP: 1.59797	Reactive groups: 0

Topological Properties
Globularity: 0.144931	Sterimol/B1: 2.68363	Sterimol/B2: 3.56784	Sterimol/B3: 4.27123
Sterimol/B4: 4.78404	Sterimol/L: 11.4886

Surface and Volume Properties
Accessible surface: 380.66	Positive charged surface: 230.259	Negative charged surface: 150.4	Volume: 181.75
Hydrophobic surface: 264.432	Hydrophilic surface: 116.228

Pharmacophoric Properties
Hydrogen bond donors: 1	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.