MMsINC Database Search


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MMsINC code: MMs02379503

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O1c2c(c(OC)c(O)c(OC)c2)C(=O)CC1c1ccc(OC)cc1

InChI:

InChI=1/C18H18O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)17(20)18(16)23-3/h4-7,9,13,20H,8H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.228 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -3.32802	SlogP: 3.22	Reactive groups: 0

Topological Properties
Globularity: 0.0729726	Sterimol/B1: 2.31214	Sterimol/B2: 5.14833	Sterimol/B3: 5.38866
Sterimol/B4: 5.94588	Sterimol/L: 16.5074

Surface and Volume Properties
Accessible surface: 579.071	Positive charged surface: 432.698	Negative charged surface: 146.373	Volume: 305.25
Hydrophobic surface: 475.918	Hydrophilic surface: 103.153

Pharmacophoric Properties
Hydrogen bond donors: 1	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.