MMsINC Database Search


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MMsINC code: MMs00006506

Type: Neutral
Formula: C₁₃H₁₀O₃

SMILES:

Oc1cc(O)ccc1C(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4654 kcal/mol

Physical Properties
Molecular Weight: 214.22 g/mol	logS: -2.73379	SlogP: 2.3288	Reactive groups: 0

Topological Properties
Globularity: 0.147147	Sterimol/B1: 3.09722	Sterimol/B2: 3.45568	Sterimol/B3: 4.27509
Sterimol/B4: 5.4925	Sterimol/L: 12.9699

Surface and Volume Properties
Accessible surface: 420.209	Positive charged surface: 228.698	Negative charged surface: 191.511	Volume: 204.125
Hydrophobic surface: 294.723	Hydrophilic surface: 125.486

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: no related molecules available.