MMsINC Database Search


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MMsINC code: MMs02276607

Type: Neutral
Formula: C₁₇H₁₄O₇

SMILES:

O1c2c(c(O)c(O)c(OC)c2)C(=O)C=C1c1cc(O)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.885 kcal/mol

Physical Properties
Molecular Weight: 330.292 g/mol	logS: -3.5634	SlogP: 2.4368	Reactive groups: 1

Topological Properties
Globularity: 0.0083108	Sterimol/B1: 2.36915	Sterimol/B2: 2.43907	Sterimol/B3: 5.04632
Sterimol/B4: 5.38183	Sterimol/L: 16.9008

Surface and Volume Properties
Accessible surface: 551.965	Positive charged surface: 385.263	Negative charged surface: 166.702	Volume: 284.875
Hydrophobic surface: 359.394	Hydrophilic surface: 192.571

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.