MMsINC Database Search


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MMsINC code: MMs01384166

Type: Neutral
Formula: C₁₇H₁₈O₅

SMILES:

o1ccc(C(OCC)=O)c1COC(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H18O5/c1-4-20-17(19)14-7-8-21-15(14)10-22-16(18)13-6-5-11(2)12(3)9-13/h5-9H,4,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6535 kcal/mol

Physical Properties
Molecular Weight: 302.326 g/mol	logS: -4.94286	SlogP: 3.69654	Reactive groups: 0

Topological Properties
Globularity: 0.0977914	Sterimol/B1: 2.50303	Sterimol/B2: 4.00983	Sterimol/B3: 4.2057
Sterimol/B4: 8.40329	Sterimol/L: 16.0765

Surface and Volume Properties
Accessible surface: 585.408	Positive charged surface: 346.707	Negative charged surface: 238.701	Volume: 293.75
Hydrophobic surface: 479.595	Hydrophilic surface: 105.813

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.