MMsINC Database Search


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MMsINC code: MMs01738229

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O\1c2c(ccc(O)c2)C(=O)/C/1=C/c1ccccc1OC

InChI:

InChI=1/C16H12O4/c1-19-13-5-3-2-4-10(13)8-15-16(18)12-7-6-11(17)9-14(12)20-15/h2-9,17H,1H3/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.21 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -4.23692	SlogP: 3.017	Reactive groups: 1

Topological Properties
Globularity: 0.0116938	Sterimol/B1: 2.41349	Sterimol/B2: 2.87742	Sterimol/B3: 3.27456
Sterimol/B4: 6.51253	Sterimol/L: 14.6878

Surface and Volume Properties
Accessible surface: 490.974	Positive charged surface: 303.027	Negative charged surface: 187.947	Volume: 247
Hydrophobic surface: 391.36	Hydrophilic surface: 99.614

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.