MMsINC Database Search


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MMsINC code: MMs02220487

Type: Neutral
Formula: C₁₇H₁₄O₇

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.916 kcal/mol

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

Topological Properties
Globularity: 0.097861	Sterimol/B1: 2.21217	Sterimol/B2: 2.25901	Sterimol/B3: 5.19428
Sterimol/B4: 8.14147	Sterimol/L: 14.8089

Surface and Volume Properties
Accessible surface: 540.001	Positive charged surface: 386.625	Negative charged surface: 153.376	Volume: 286.75
Hydrophobic surface: 353.741	Hydrophilic surface: 186.26

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.