MMsINC Database Search


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MMsINC code: MMs00590604

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OC(C(OC)=O)C)c2

InChI:

InChI=1/C19H16O6/c1-11(19(22)23-2)24-13-8-14(20)18-15(21)10-16(25-17(18)9-13)12-6-4-3-5-7-12/h3-11,20H,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.136 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -4.9723	SlogP: 2.9487	Reactive groups: 1

Topological Properties
Globularity: 0.0226725	Sterimol/B1: 2.28655	Sterimol/B2: 4.66224	Sterimol/B3: 4.68772
Sterimol/B4: 5.65779	Sterimol/L: 18.9673

Surface and Volume Properties
Accessible surface: 596.329	Positive charged surface: 366.148	Negative charged surface: 230.181	Volume: 310.125
Hydrophobic surface: 450.95	Hydrophilic surface: 145.379

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.