MMsINC Database Search


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MMsINC code: MMs00612234

Type: Neutral
Formula: C₁₆H₁₀O₄

SMILES:

O1c2cc(O)ccc2C=C(C(=O)c2ccccc2)C1=O

InChI:

InChI=1/C16H10O4/c17-12-7-6-11-8-13(16(19)20-14(11)9-12)15(18)10-4-2-1-3-5-10/h1-9,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1977 kcal/mol

Physical Properties
Molecular Weight: 266.252 g/mol	logS: -4.51789	SlogP: 2.5775	Reactive groups: 1

Topological Properties
Globularity: 0.0620228	Sterimol/B1: 2.25414	Sterimol/B2: 2.92015	Sterimol/B3: 4.96359
Sterimol/B4: 5.04491	Sterimol/L: 15.1985

Surface and Volume Properties
Accessible surface: 467.632	Positive charged surface: 233.567	Negative charged surface: 234.065	Volume: 242.375
Hydrophobic surface: 334.139	Hydrophilic surface: 133.493

Pharmacophoric Properties
Hydrogen bond donors: 1	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.