MMsINC Database Search


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MMsINC code: MMs02272286

Type: Neutral
Formula: C₁₇H₂₀O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(O)c1ccc(OC)cc1

InChI:

InChI=1/C17H20O5/c1-19-13-7-5-11(6-8-13)16(18)12-9-14(20-2)17(22-4)15(10-12)21-3/h5-10,16,18H,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.04 kcal/mol

Physical Properties
Molecular Weight: 304.342 g/mol	logS: -3.12532	SlogP: 2.8982	Reactive groups: 0

Topological Properties
Globularity: 0.212748	Sterimol/B1: 2.58681	Sterimol/B2: 5.6597	Sterimol/B3: 5.91986
Sterimol/B4: 6.55945	Sterimol/L: 14.2911

Surface and Volume Properties
Accessible surface: 554.218	Positive charged surface: 434.869	Negative charged surface: 119.35	Volume: 296.625
Hydrophobic surface: 487.689	Hydrophilic surface: 66.529

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.