MMsINC Database Search


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MMsINC code: MMs02091520

Type: Neutral
Formula: C₁₇H₁₄O₈

SMILES:

O1c2c(C(=O)C(O)=C1c1cc(OC)c(O)c(OC)c1)c(O)cc(O)c2

InChI:

InChI=1/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.153 kcal/mol

Physical Properties
Molecular Weight: 346.291 g/mol	logS: -3.23748	SlogP: 2.3225	Reactive groups: 1

Topological Properties
Globularity: 0.0899883	Sterimol/B1: 2.18628	Sterimol/B2: 2.59773	Sterimol/B3: 4.74453
Sterimol/B4: 9.25931	Sterimol/L: 14.822

Surface and Volume Properties
Accessible surface: 561.415	Positive charged surface: 405.98	Negative charged surface: 155.435	Volume: 291.75
Hydrophobic surface: 330.611	Hydrophilic surface: 230.804

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.