MMsINC Database Search


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MMsINC code: MMs02017305

Type: Neutral
Formula: C₁₉H₁₆O₇

SMILES:

O1C(=O)C(C(C=2C(OC(=CC=2O)C)=O)c2ccc(O)cc2)=C(O)C=C1C

InChI:

InChI=1/C19H16O7/c1-9-7-13(21)16(18(23)25-9)15(11-3-5-12(20)6-4-11)17-14(22)8-10(2)26-19(17)24/h3-8,15,20-22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.617 kcal/mol

Physical Properties
Molecular Weight: 356.33 g/mol	logS: -4.2234	SlogP: 3.0212	Reactive groups: 0

Topological Properties
Globularity: 0.215304	Sterimol/B1: 2.17498	Sterimol/B2: 3.46976	Sterimol/B3: 5.03449
Sterimol/B4: 10.0085	Sterimol/L: 13.962

Surface and Volume Properties
Accessible surface: 558.471	Positive charged surface: 331.97	Negative charged surface: 226.502	Volume: 308.75
Hydrophobic surface: 369.244	Hydrophilic surface: 189.227

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.