MMsINC Database Search


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MMsINC code: MMs02223307

Type: Neutral
Formula: C₁₇H₁₄O₇

SMILES:

O1c2c(C(=O)C(OC)=C1c1ccc(O)cc1)c(O)c(OC)c(O)c2

InChI:

InChI=1/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.746 kcal/mol

Physical Properties
Molecular Weight: 330.292 g/mol	logS: -3.59943	SlogP: 2.4023	Reactive groups: 1

Topological Properties
Globularity: 0.0524016	Sterimol/B1: 2.86934	Sterimol/B2: 3.74057	Sterimol/B3: 4.35175
Sterimol/B4: 5.19489	Sterimol/L: 16.7951

Surface and Volume Properties
Accessible surface: 540.98	Positive charged surface: 374.655	Negative charged surface: 166.326	Volume: 289.625
Hydrophobic surface: 367.941	Hydrophilic surface: 173.039

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.