MMsINC Database Search


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MMsINC code: MMs02460558

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O(C)c1c(C(=O)\C=C/c2ccccc2)c(O)c(OC)c(OC)c1O

InChI:

InChI=1/C18H18O6/c1-22-16-13(12(19)10-9-11-7-5-4-6-8-11)14(20)17(23-2)18(24-3)15(16)21/h4-10,20-21H,1-3H3/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.251 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -3.39075	SlogP: 3.0197	Reactive groups: 1

Topological Properties
Globularity: 0.0471337	Sterimol/B1: 2.12318	Sterimol/B2: 2.72958	Sterimol/B3: 3.55945
Sterimol/B4: 7.56643	Sterimol/L: 15.75

Surface and Volume Properties
Accessible surface: 552.835	Positive charged surface: 402.008	Negative charged surface: 150.827	Volume: 306.75
Hydrophobic surface: 461.096	Hydrophilic surface: 91.739

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.