MMsINC Database Search


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MMsINC code: MMs01726487

Type: Neutral
Formula: C₁₆H₂₂ClNO₄

SMILES:

Clc1ccc(OC(C(OCCCC(=O)N(C)C)=O)(C)C)cc1

InChI:

InChI=1/C16H22ClNO4/c1-16(2,22-13-9-7-12(17)8-10-13)15(20)21-11-5-6-14(19)18(3)4/h7-10H,5-6,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.595 kcal/mol

Physical Properties
Molecular Weight: 327.808 g/mol	logS: -3.38241	SlogP: 2.909	Reactive groups: 0

Topological Properties
Globularity: 0.0503957	Sterimol/B1: 1.969	Sterimol/B2: 3.52877	Sterimol/B3: 4.60841
Sterimol/B4: 7.99648	Sterimol/L: 17.518

Surface and Volume Properties
Accessible surface: 604.488	Positive charged surface: 399.787	Negative charged surface: 204.7	Volume: 310.625
Hydrophobic surface: 513.617	Hydrophilic surface: 90.871

Pharmacophoric Properties
Hydrogen bond donors: 0	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.