MMsINC Database Search


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MMsINC code: MMs02186276

Type: Neutral
Formula: C₁₃H₁₀O₃

SMILES:

o1cccc1\C=C/C(=O)c1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5133 kcal/mol

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

Topological Properties
Globularity: 0.0216399	Sterimol/B1: 2.48765	Sterimol/B2: 2.91283	Sterimol/B3: 3.01784
Sterimol/B4: 5.04432	Sterimol/L: 14.1717

Surface and Volume Properties
Accessible surface: 423.824	Positive charged surface: 223.353	Negative charged surface: 200.471	Volume: 204.5
Hydrophobic surface: 348.658	Hydrophilic surface: 75.166

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.