MMsINC Database Search


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MMsINC code: MMs02387066

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1c2cc(ccc2OC1)\C=C(\C(O)=O)/c1ccccc1

InChI:

InChI=1/C16H12O4/c17-16(18)13(12-4-2-1-3-5-12)8-11-6-7-14-15(9-11)20-10-19-14/h1-9H,10H2,(H,17,18)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7668 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -3.59269	SlogP: 3.0405	Reactive groups: 0

Topological Properties
Globularity: 0.100734	Sterimol/B1: 3.51894	Sterimol/B2: 4.14956	Sterimol/B3: 4.21568
Sterimol/B4: 4.27714	Sterimol/L: 15.298

Surface and Volume Properties
Accessible surface: 486.652	Positive charged surface: 298.841	Negative charged surface: 187.811	Volume: 247.875
Hydrophobic surface: 360.998	Hydrophilic surface: 125.654

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02387067
NCID-ZINC04428824