MMsINC Database Search


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MMsINC code: MMs02626927

Type: Neutral
Formula: C₁₇H₂₀O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)CCc1cc(O)c(O)cc1

InChI:

InChI=1/C17H20O5/c1-20-15-9-12(10-16(21-2)17(15)22-3)5-4-11-6-7-13(18)14(19)8-11/h6-10,18-19H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.249 kcal/mol

Physical Properties
Molecular Weight: 304.342 g/mol	logS: -3.30342	SlogP: 2.90874	Reactive groups: 0

Topological Properties
Globularity: 0.0235926	Sterimol/B1: 2.32345	Sterimol/B2: 2.52306	Sterimol/B3: 2.91186
Sterimol/B4: 9.5279	Sterimol/L: 17.1128

Surface and Volume Properties
Accessible surface: 578.832	Positive charged surface: 444.536	Negative charged surface: 134.296	Volume: 294.125
Hydrophobic surface: 461.472	Hydrophilic surface: 117.36

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.