MMsINC Database Search


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MMsINC code: MMs02091190

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1c2c(cc(O)c(OC)c2)C(=O)C=C1c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0355 kcal/mol

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

Topological Properties
Globularity: 0.00561864	Sterimol/B1: 2.07822	Sterimol/B2: 2.36544	Sterimol/B3: 2.38441
Sterimol/B4: 7.96617	Sterimol/L: 14.4101

Surface and Volume Properties
Accessible surface: 489.647	Positive charged surface: 292.017	Negative charged surface: 197.631	Volume: 248.625
Hydrophobic surface: 387.736	Hydrophilic surface: 101.911

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.