MMsINC Database Search


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MMsINC code: MMs00510531

Type: Neutral
Formula: C₁₇H₂₃ClN₂O₄

SMILES:

Clc1cc(C)c(NC(=O)C2N(CC(O)C2)C(OC(C)(C)C)=O)cc1

InChI:

InChI=1/C17H23ClN2O4/c1-10-7-11(18)5-6-13(10)19-15(22)14-8-12(21)9-20(14)16(23)24-17(2,3)4/h5-7,12,14,21H,8-9H2,1-4H3,(H,19,22)/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5531 kcal/mol

Physical Properties
Molecular Weight: 354.834 g/mol	logS: -3.75483	SlogP: 2.95722	Reactive groups: 0

Topological Properties
Globularity: 0.14916	Sterimol/B1: 2.05293	Sterimol/B2: 3.3926	Sterimol/B3: 6.70336
Sterimol/B4: 7.73041	Sterimol/L: 16.2698

Surface and Volume Properties
Accessible surface: 615.226	Positive charged surface: 376.706	Negative charged surface: 238.521	Volume: 331
Hydrophobic surface: 477.153	Hydrophilic surface: 138.073

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.