MMsINC Database Search


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MMsINC code: MMs03504842

Type: Neutral
Formula: C₁₉H₁₄O₆

SMILES:

OC1(CC(=O)c2c3c(C(=O)c4c(cccc4O)C3=O)c(O)cc2C1)C

InChI:

InChI=1/C19H14O6/c1-19(25)6-8-5-11(21)15-16(13(8)12(22)7-19)17(23)9-3-2-4-10(20)14(9)18(15)24/h2-5,20-21,25H,6-7H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.352 kcal/mol

Physical Properties
Molecular Weight: 338.315 g/mol	logS: -3.65647	SlogP: 1.75307	Reactive groups: 0

Topological Properties
Globularity: 0.0438743	Sterimol/B1: 2.06674	Sterimol/B2: 3.99374	Sterimol/B3: 4.77104
Sterimol/B4: 6.08706	Sterimol/L: 15.0237

Surface and Volume Properties
Accessible surface: 502.031	Positive charged surface: 310.554	Negative charged surface: 191.477	Volume: 288.875
Hydrophobic surface: 291.538	Hydrophilic surface: 210.493

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.