MMsINC Database Search


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MMsINC code: MMs02553397

Type: Neutral
Formula: C₁₇H₁₄O₇

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.834 kcal/mol

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

Topological Properties
Globularity: 0.0497782	Sterimol/B1: 2.51519	Sterimol/B2: 3.8178	Sterimol/B3: 4.17016
Sterimol/B4: 5.87587	Sterimol/L: 16.9228

Surface and Volume Properties
Accessible surface: 545.977	Positive charged surface: 389.577	Negative charged surface: 156.4	Volume: 285.375
Hydrophobic surface: 367.2	Hydrophilic surface: 178.777

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.