MMsINC Database Search


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MMsINC code: MMs03494652

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

O1C2Oc3cc(OC)c4c(Oc5c(C4=O)c(OC)ccc5)c3C2CC1

InChI:

InChI=1/C19H16O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-5,8-9,19H,6-7H2,1-2H3/t9-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.789 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -4.59019	SlogP: 3.2629	Reactive groups: 0

Topological Properties
Globularity: 0.0412448	Sterimol/B1: 2.99632	Sterimol/B2: 3.81185	Sterimol/B3: 5.71536
Sterimol/B4: 6.48265	Sterimol/L: 14.905

Surface and Volume Properties
Accessible surface: 556.994	Positive charged surface: 429.032	Negative charged surface: 127.962	Volume: 303.25
Hydrophobic surface: 483.081	Hydrophilic surface: 73.913

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.