MMsINC Database Search


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MMsINC code: MMs00756673

Type: Neutral
Formula: C₁₃H₁₀O₃

SMILES:

o1cccc1\C=C\C(=O)c1ccccc1O

InChI:

InChI=1/C13H10O3/c14-12-6-2-1-5-11(12)13(15)8-7-10-4-3-9-16-10/h1-9,14H/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1895 kcal/mol

Physical Properties
Molecular Weight: 214.22 g/mol	logS: -3.35313	SlogP: 2.8813	Reactive groups: 1

Topological Properties
Globularity: 0.0019541	Sterimol/B1: 2.14493	Sterimol/B2: 2.20774	Sterimol/B3: 2.56412
Sterimol/B4: 5.9091	Sterimol/L: 14.4741

Surface and Volume Properties
Accessible surface: 432.128	Positive charged surface: 213.427	Negative charged surface: 218.701	Volume: 205.625
Hydrophobic surface: 353.928	Hydrophilic surface: 78.2

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.