MMsINC Database Search


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MMsINC code: MMs03741684

Type: Neutral
Formula: C₁₆H₁₂O₆

SMILES:

O1C2c3c(OC2CC1=O)c1c(cccc1)c(O)c3C(OC)=O

InChI:

InChI=1/C16H12O6/c1-20-16(19)11-12-14(21-9-6-10(17)22-15(9)12)8-5-3-2-4-7(8)13(11)18/h2-5,9,15,18H,6H2,1H3/t9-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.194 kcal/mol

Physical Properties
Molecular Weight: 300.266 g/mol	logS: -3.89425	SlogP: 2.1765	Reactive groups: 0

Topological Properties
Globularity: 0.0510751	Sterimol/B1: 2.29184	Sterimol/B2: 2.43317	Sterimol/B3: 3.69296
Sterimol/B4: 9.1164	Sterimol/L: 13.3996

Surface and Volume Properties
Accessible surface: 494.417	Positive charged surface: 301.338	Negative charged surface: 183.852	Volume: 258.25
Hydrophobic surface: 342.749	Hydrophilic surface: 151.668

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.