MMsINC Database Search


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MMsINC code: MMs00487575

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

o1cc(c2cc(O)ccc12)C(=O)c1cc(OC)ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.595 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -4.64183	SlogP: 3.3866	Reactive groups: 0

Topological Properties
Globularity: 0.0887463	Sterimol/B1: 2.42355	Sterimol/B2: 3.74782	Sterimol/B3: 4.0008
Sterimol/B4: 7.61603	Sterimol/L: 15.6048

Surface and Volume Properties
Accessible surface: 529.968	Positive charged surface: 337.903	Negative charged surface: 186.02	Volume: 273.5
Hydrophobic surface: 423.956	Hydrophilic surface: 106.012

Pharmacophoric Properties
Hydrogen bond donors: 1	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.