MMsINC Database Search


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MMsINC code: MMs01651052

Type: Neutral
Formula: C₂₁H₁₆O₆

SMILES:

O1c2c(ccc(O)c2C(=O)\C=C\c2ccc(cc2)C(OC)=O)C(=CC1=O)C

InChI:

InChI=1/C21H16O6/c1-12-11-18(24)27-20-15(12)8-10-17(23)19(20)16(22)9-5-13-3-6-14(7-4-13)21(25)26-2/h3-11,23H,1-2H3/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.97 kcal/mol

Physical Properties
Molecular Weight: 364.353 g/mol	logS: -5.69981	SlogP: 3.3972	Reactive groups: 1

Topological Properties
Globularity: 0.0838365	Sterimol/B1: 2.33895	Sterimol/B2: 3.99367	Sterimol/B3: 5.18893
Sterimol/B4: 7.16892	Sterimol/L: 18.3512

Surface and Volume Properties
Accessible surface: 625.034	Positive charged surface: 356.143	Negative charged surface: 268.89	Volume: 332.25
Hydrophobic surface: 449.899	Hydrophilic surface: 175.135

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.