MMsINC Database Search


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MMsINC code: MMs02091540

Type: Neutral
Formula: C₁₆H₁₂O₇

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.502 kcal/mol

Physical Properties
Molecular Weight: 316.265 g/mol	logS: -3.15107	SlogP: 2.1338	Reactive groups: 1

Topological Properties
Globularity: 0.0160928	Sterimol/B1: 2.13175	Sterimol/B2: 3.38372	Sterimol/B3: 4.19836
Sterimol/B4: 4.99434	Sterimol/L: 16.8629

Surface and Volume Properties
Accessible surface: 520.101	Positive charged surface: 333	Negative charged surface: 187.101	Volume: 266.375
Hydrophobic surface: 297.741	Hydrophilic surface: 222.36

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.