MMsINC Database Search


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MMsINC code: MMs00586998

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1C=C(Oc2ccc(cc2)C)C(=O)c2c1cc(O)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8703 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -4.4125	SlogP: 3.19612	Reactive groups: 1

Topological Properties
Globularity: 0.0515166	Sterimol/B1: 3.12129	Sterimol/B2: 3.56338	Sterimol/B3: 3.73372
Sterimol/B4: 5.49925	Sterimol/L: 15.8676

Surface and Volume Properties
Accessible surface: 489.664	Positive charged surface: 268.83	Negative charged surface: 220.834	Volume: 247.5
Hydrophobic surface: 397.094	Hydrophilic surface: 92.57

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.