MMsINC Database Search


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MMsINC code: MMs00607169

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O1c2c(C(=O)C(c3ccc(OC)cc3)=C1C)c(O)cc(O)c2

InChI:

InChI=1/C17H14O5/c1-9-15(10-3-5-12(21-2)6-4-10)17(20)16-13(19)7-11(18)8-14(16)22-9/h3-8,18-19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5532 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -3.89192	SlogP: 3.1127	Reactive groups: 1

Topological Properties
Globularity: 0.0491031	Sterimol/B1: 2.42263	Sterimol/B2: 2.89019	Sterimol/B3: 3.76653
Sterimol/B4: 7.19089	Sterimol/L: 16.9841

Surface and Volume Properties
Accessible surface: 520.566	Positive charged surface: 337.033	Negative charged surface: 183.533	Volume: 271.625
Hydrophobic surface: 389.458	Hydrophilic surface: 131.108

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: no related molecules available.