MMsINC Database Search


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MMsINC code: MMs01746373

Type: Neutral
Formula: C₁₈H₁₆O₇

SMILES:

o1c(ccc1COc1cc2c(oc(C)c2C(OC)=O)cc1)C(OC)=O

InChI:

InChI=1/C18H16O7/c1-10-16(18(20)22-3)13-8-11(4-6-14(13)24-10)23-9-12-5-7-15(25-12)17(19)21-2/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7422 kcal/mol

Physical Properties
Molecular Weight: 344.319 g/mol	logS: -5.62983	SlogP: 3.75282	Reactive groups: 0

Topological Properties
Globularity: 0.0552458	Sterimol/B1: 3.54395	Sterimol/B2: 4.55393	Sterimol/B3: 4.7336
Sterimol/B4: 6.62714	Sterimol/L: 18.2824

Surface and Volume Properties
Accessible surface: 634.932	Positive charged surface: 399.708	Negative charged surface: 229.688	Volume: 312.125
Hydrophobic surface: 515.532	Hydrophilic surface: 119.4

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.