MMsINC Database Search


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MMsINC code: MMs01737231

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1c2c(ccc(O)c2)C(=O)C(c2ccccc2OC)=C1C

InChI:

InChI=1/C17H14O4/c1-10-16(12-5-3-4-6-14(12)20-2)17(19)13-8-7-11(18)9-15(13)21-10/h3-9,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9149 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.25387	SlogP: 3.4071	Reactive groups: 1

Topological Properties
Globularity: 0.166577	Sterimol/B1: 2.50736	Sterimol/B2: 2.53262	Sterimol/B3: 5.76687
Sterimol/B4: 6.49937	Sterimol/L: 14.8149

Surface and Volume Properties
Accessible surface: 507.407	Positive charged surface: 318.89	Negative charged surface: 188.517	Volume: 266
Hydrophobic surface: 423.298	Hydrophilic surface: 84.109

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.