MMsINC Database Search


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MMsINC code: MMs00836666

Type: Neutral
Formula: C₁₇H₂₀O₅

SMILES:

O(C(C(O)c1cc(OC)c(O)cc1)C)c1ccccc1OC

InChI:

InChI=1/C17H20O5/c1-11(22-15-7-5-4-6-14(15)20-2)17(19)12-8-9-13(18)16(10-12)21-3/h4-11,17-19H,1-3H3/t11-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.584 kcal/mol

Physical Properties
Molecular Weight: 304.342 g/mol	logS: -3.06664	SlogP: 3.0058	Reactive groups: 0

Topological Properties
Globularity: 0.276859	Sterimol/B1: 2.3451	Sterimol/B2: 3.25624	Sterimol/B3: 5.83015
Sterimol/B4: 8.03644	Sterimol/L: 12.9292

Surface and Volume Properties
Accessible surface: 544.941	Positive charged surface: 389.212	Negative charged surface: 155.729	Volume: 295.5
Hydrophobic surface: 428.899	Hydrophilic surface: 116.042

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.