MMsINC Database Search


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MMsINC code: MMs01324788

Type: Neutral
Formula: C₁₆H₁₇NO₆

SMILES:

o1cccc1CNC(=O)COC(=O)COc1ccc(OC)cc1

InChI:

InChI=1/C16H17NO6/c1-20-12-4-6-13(7-5-12)22-11-16(19)23-10-15(18)17-9-14-3-2-8-21-14/h2-8H,9-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0478 kcal/mol

Physical Properties
Molecular Weight: 319.313 g/mol	logS: -3.58585	SlogP: 1.793	Reactive groups: 1

Topological Properties
Globularity: 0.0127255	Sterimol/B1: 1.98463	Sterimol/B2: 2.99576	Sterimol/B3: 3.47167
Sterimol/B4: 5.9274	Sterimol/L: 21.8983

Surface and Volume Properties
Accessible surface: 610.331	Positive charged surface: 381.849	Negative charged surface: 228.482	Volume: 295.125
Hydrophobic surface: 476.395	Hydrophilic surface: 133.936

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.