MMsINC Database Search


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MMsINC code: MMs02238115

Type: Neutral
Formula: C₁₈H₂₂O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(O)Cc1cc(O)c(OC)cc1

InChI:

InChI=1/C18H22O6/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,13,19-20H,7H2,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.845 kcal/mol

Physical Properties
Molecular Weight: 334.368 g/mol	logS: -2.82484	SlogP: 2.79817	Reactive groups: 0

Topological Properties
Globularity: 0.0369397	Sterimol/B1: 3.17122	Sterimol/B2: 3.35849	Sterimol/B3: 5.26525
Sterimol/B4: 6.57301	Sterimol/L: 18.2313

Surface and Volume Properties
Accessible surface: 613.944	Positive charged surface: 487.176	Negative charged surface: 126.767	Volume: 320
Hydrophobic surface: 506.267	Hydrophilic surface: 107.677

Pharmacophoric Properties
Hydrogen bond donors: 2	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.