MMsINC Database Search


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MMsINC code: MMs02497264

Type: Neutral
Formula: C₁₉H₁₆O₇

SMILES:

O1CC1(CO)C1Oc2cc(OC)c3c(Oc4c(cccc4O)C3=O)c2C1

InChI:

InChI=1/C19H16O7/c1-23-13-6-12-10(5-14(25-12)19(7-20)8-24-19)18-15(13)16(22)9-3-2-4-11(21)17(9)26-18/h2-4,6,14,20-21H,5,7-8H2,1H3/t14-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.504 kcal/mol

Physical Properties
Molecular Weight: 356.33 g/mol	logS: -4.01826	SlogP: 1.80227	Reactive groups: 1

Topological Properties
Globularity: 0.0270315	Sterimol/B1: 2.27764	Sterimol/B2: 2.65072	Sterimol/B3: 3.22921
Sterimol/B4: 10.3615	Sterimol/L: 15.798

Surface and Volume Properties
Accessible surface: 578.696	Positive charged surface: 390.95	Negative charged surface: 187.746	Volume: 309.25
Hydrophobic surface: 416.496	Hydrophilic surface: 162.2

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.