MMsINC Database Search


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MMsINC code: MMs00612235

Type: Neutral
Formula: C₁₅H₁₆O₆

SMILES:

o1c2c(cc(OCC(OCC)=O)cc2)c(C(OC)=O)c1C

InChI:

InChI=1/C15H16O6/c1-4-19-13(16)8-20-10-5-6-12-11(7-10)14(9(2)21-12)15(17)18-3/h5-7H,4,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2514 kcal/mol

Physical Properties
Molecular Weight: 292.287 g/mol	logS: -4.31109	SlogP: 2.46972	Reactive groups: 1

Topological Properties
Globularity: 0.0150134	Sterimol/B1: 2.76869	Sterimol/B2: 3.32241	Sterimol/B3: 4.98485
Sterimol/B4: 5.40607	Sterimol/L: 17.4722

Surface and Volume Properties
Accessible surface: 567.551	Positive charged surface: 366.97	Negative charged surface: 194.352	Volume: 271.375
Hydrophobic surface: 443.24	Hydrophilic surface: 124.311

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

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.