MMsINC Database Search


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MMsINC code: MMs01368150

Type: Neutral
Formula: C₁₆H₁₇NO₆

SMILES:

o1cccc1CNC(=O)COC(=O)c1c(OC)cccc1OC

InChI:

InChI=1/C16H17NO6/c1-20-12-6-3-7-13(21-2)15(12)16(19)23-10-14(18)17-9-11-5-4-8-22-11/h3-8H,9-10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8934 kcal/mol

Physical Properties
Molecular Weight: 319.313 g/mol	logS: -3.55941	SlogP: 2.0364	Reactive groups: 0

Topological Properties
Globularity: 0.0333917	Sterimol/B1: 2.36392	Sterimol/B2: 3.40709	Sterimol/B3: 3.79184
Sterimol/B4: 9.5111	Sterimol/L: 17.8143

Surface and Volume Properties
Accessible surface: 605.68	Positive charged surface: 399.283	Negative charged surface: 206.396	Volume: 296.125
Hydrophobic surface: 488.773	Hydrophilic surface: 116.907

Pharmacophoric Properties
Hydrogen bond donors: 1	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.