MMsINC Database Search


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MMsINC code: MMs03091073

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

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

InChI:

InChI=1/C19H16O6/c1-19(8-23-19)14-6-10-12(24-14)7-13(22-2)15-16(21)9-4-3-5-11(20)17(9)25-18(10)15/h3-5,7,14,20H,6,8H2,1-2H3/t14-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.127 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -4.54801	SlogP: 2.82987	Reactive groups: 1

Topological Properties
Globularity: 0.0238769	Sterimol/B1: 2.85233	Sterimol/B2: 3.05018	Sterimol/B3: 3.34945
Sterimol/B4: 9.51951	Sterimol/L: 15.8747

Surface and Volume Properties
Accessible surface: 564.219	Positive charged surface: 370.538	Negative charged surface: 193.681	Volume: 303.5
Hydrophobic surface: 452.408	Hydrophilic surface: 111.811

Pharmacophoric Properties
Hydrogen bond donors: 1	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.