MMsINC Database Search


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MMsINC code: MMs01232436

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

o1c2c(cc(cc2)CC(=O)c2ccc(O)cc2O)cc1C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7358 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -5.10245	SlogP: 3.44607	Reactive groups: 0

Topological Properties
Globularity: 0.0445927	Sterimol/B1: 3.20995	Sterimol/B2: 3.62779	Sterimol/B3: 3.99211
Sterimol/B4: 4.28818	Sterimol/L: 21.1122

Surface and Volume Properties
Accessible surface: 605.337	Positive charged surface: 375.523	Negative charged surface: 224.689	Volume: 311.375
Hydrophobic surface: 410.9	Hydrophilic surface: 194.437

Pharmacophoric Properties
Hydrogen bond donors: 2	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.