MMsINC Database Search


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MMsINC code: MMs00834699

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

O1C=C(Oc2cc(ccc2C)C)C(=O)c2c1cc(OC(OC)=O)cc2

InChI:

InChI=1/C19H16O6/c1-11-4-5-12(2)15(8-11)25-17-10-23-16-9-13(24-19(21)22-3)6-7-14(16)18(17)20/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.72 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -5.3579	SlogP: 3.94414	Reactive groups: 1

Topological Properties
Globularity: 0.0628421	Sterimol/B1: 2.30968	Sterimol/B2: 3.09216	Sterimol/B3: 4.5903
Sterimol/B4: 7.32508	Sterimol/L: 17.9842

Surface and Volume Properties
Accessible surface: 591.966	Positive charged surface: 355.868	Negative charged surface: 236.099	Volume: 311.625
Hydrophobic surface: 495.776	Hydrophilic surface: 96.19

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.