MMsINC Database Search


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MMsINC code: MMs01252894

Type: Neutral
Formula: C₁₅H₁₇NO₅

SMILES:

o1nc(C)c(COC(=O)c2cc(OC)c(OC)cc2)c1C

InChI:

InChI=1/C15H17NO5/c1-9-12(10(2)21-16-9)8-20-15(17)11-5-6-13(18-3)14(7-11)19-4/h5-7H,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.764 kcal/mol

Physical Properties
Molecular Weight: 291.303 g/mol	logS: -2.9084	SlogP: 2.93204	Reactive groups: 0

Topological Properties
Globularity: 0.133518	Sterimol/B1: 2.05918	Sterimol/B2: 4.53065	Sterimol/B3: 5.00173
Sterimol/B4: 7.16285	Sterimol/L: 14.5783

Surface and Volume Properties
Accessible surface: 547.435	Positive charged surface: 369.943	Negative charged surface: 177.492	Volume: 274.625
Hydrophobic surface: 464.399	Hydrophilic surface: 83.036

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.