MMsINC Database Search


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MMsINC code: MMs01342604

Type: Neutral
Formula: C₁₆H₁₇NO₅

SMILES:

o1cccc1CNC(=O)COC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C16H17NO5/c1-2-20-13-7-5-12(6-8-13)16(19)22-11-15(18)17-10-14-4-3-9-21-14/h3-9H,2,10-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0206 kcal/mol

Physical Properties
Molecular Weight: 303.314 g/mol	logS: -3.83624	SlogP: 2.4179	Reactive groups: 0

Topological Properties
Globularity: 0.0150529	Sterimol/B1: 2.54611	Sterimol/B2: 3.01327	Sterimol/B3: 3.4617
Sterimol/B4: 6.06915	Sterimol/L: 20.5044

Surface and Volume Properties
Accessible surface: 589.934	Positive charged surface: 352.3	Negative charged surface: 237.634	Volume: 285.875
Hydrophobic surface: 451.036	Hydrophilic surface: 138.898

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.