MMsINC Database Search


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MMsINC code: MMs00023427

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

Oc1cc(ccc1)CC(OCc1ccccc1)=O

InChI:

InChI=1/C15H14O3/c16-14-8-4-7-13(9-14)10-15(17)18-11-12-5-2-1-3-6-12/h1-9,16H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0187 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -3.23403	SlogP: 2.94447	Reactive groups: 1

Topological Properties
Globularity: 0.0342451	Sterimol/B1: 2.83881	Sterimol/B2: 3.42454	Sterimol/B3: 3.72515
Sterimol/B4: 4.03941	Sterimol/L: 16.2278

Surface and Volume Properties
Accessible surface: 499.514	Positive charged surface: 294.577	Negative charged surface: 204.936	Volume: 239.875
Hydrophobic surface: 408.936	Hydrophilic surface: 90.578

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.