MMsINC Database Search


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MMsINC code: MMs03225602

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

O1c2c(ccc(OC)c2)C(=CC1=O)COC(=O)c1ccc(cc1O)C

InChI:

InChI=1/C19H16O6/c1-11-3-5-15(16(20)7-11)19(22)24-10-12-8-18(21)25-17-9-13(23-2)4-6-14(12)17/h3-9,20H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5138 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -5.11901	SlogP: 2.86862	Reactive groups: 0

Topological Properties
Globularity: 0.00563283	Sterimol/B1: 2.37124	Sterimol/B2: 2.5097	Sterimol/B3: 5.20743
Sterimol/B4: 5.40314	Sterimol/L: 19.5156

Surface and Volume Properties
Accessible surface: 585.619	Positive charged surface: 352.041	Negative charged surface: 233.577	Volume: 309.375
Hydrophobic surface: 430.736	Hydrophilic surface: 154.883

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.