MMsINC Database Search


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MMsINC code: MMs02239425

Type: Neutral
Formula: C₁₇H₁₈O₅

SMILES:

O1c2cc(Cc3ccc(OC)cc3)c(OCCO)cc2OC1

InChI:

InChI=1/C17H18O5/c1-19-14-4-2-12(3-5-14)8-13-9-16-17(22-11-21-16)10-15(13)20-7-6-18/h2-5,9-10,18H,6-8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1522 kcal/mol

Physical Properties
Molecular Weight: 302.326 g/mol	logS: -3.04113	SlogP: 2.38577	Reactive groups: 0

Topological Properties
Globularity: 0.165096	Sterimol/B1: 2.22856	Sterimol/B2: 4.2693	Sterimol/B3: 5.76592
Sterimol/B4: 7.22346	Sterimol/L: 14.8647

Surface and Volume Properties
Accessible surface: 545.681	Positive charged surface: 401.604	Negative charged surface: 144.077	Volume: 286.25
Hydrophobic surface: 428.323	Hydrophilic surface: 117.358

Pharmacophoric Properties
Hydrogen bond donors: 1	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.