MMsINC Database Search


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MMsINC code: MMs02091514

Type: Neutral
Formula: C₁₆H₁₂O₇

SMILES:

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

InChI:

InChI=1/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.575 kcal/mol

Physical Properties
Molecular Weight: 316.265 g/mol	logS: -3.1871	SlogP: 2.3139	Reactive groups: 1

Topological Properties
Globularity: 0.0411331	Sterimol/B1: 2.36775	Sterimol/B2: 3.22858	Sterimol/B3: 3.50593
Sterimol/B4: 6.58183	Sterimol/L: 16.131

Surface and Volume Properties
Accessible surface: 523.846	Positive charged surface: 347.316	Negative charged surface: 176.529	Volume: 268.5
Hydrophobic surface: 302.644	Hydrophilic surface: 221.202

Pharmacophoric Properties
Hydrogen bond donors: 4	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.