MMsINC Database Search


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MMsINC code: MMs00480995

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(NC(OC(C)(C)C)=O)C#N

InChI:

InChI=1/C16H22N2O5/c1-16(2,3)23-15(19)18-11(9-17)10-7-12(20-4)14(22-6)13(8-10)21-5/h7-8,11H,1-6H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7562 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -3.11797	SlogP: 2.89728	Reactive groups: 0

Topological Properties
Globularity: 0.0698131	Sterimol/B1: 2.49509	Sterimol/B2: 4.34613	Sterimol/B3: 6.64103
Sterimol/B4: 7.26159	Sterimol/L: 16.5371

Surface and Volume Properties
Accessible surface: 603.997	Positive charged surface: 447.604	Negative charged surface: 156.392	Volume: 312.125
Hydrophobic surface: 428.926	Hydrophilic surface: 175.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.