MMsINC Database Search


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MMsINC code: MMs00003499

Type: Neutral
Formula: C₁₅H₁₀O₃

SMILES:

O1c2c(cccc2)C(=O)C(O)=C1c1ccccc1

InChI:

InChI=1/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.299 kcal/mol

Physical Properties
Molecular Weight: 238.242 g/mol	logS: -4.22257	SlogP: 3.1885	Reactive groups: 1

Topological Properties
Globularity: 0.0422839	Sterimol/B1: 2.82186	Sterimol/B2: 2.90742	Sterimol/B3: 3.54576
Sterimol/B4: 5.28411	Sterimol/L: 14.2137

Surface and Volume Properties
Accessible surface: 444.401	Positive charged surface: 243.514	Negative charged surface: 200.886	Volume: 222.875
Hydrophobic surface: 365.781	Hydrophilic surface: 78.62

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.