MMsINC Database Search


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MMsINC code: MMs00510532

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)=87.3751 kcal/mol

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

Topological Properties
Globularity: 0.08245	Sterimol/B1: 2.70846	Sterimol/B2: 4.27168	Sterimol/B3: 5.59874
Sterimol/B4: 6.6904	Sterimol/L: 15.2882

Surface and Volume Properties
Accessible surface: 607.514	Positive charged surface: 372.845	Negative charged surface: 234.67	Volume: 330.375
Hydrophobic surface: 470.659	Hydrophilic surface: 136.855

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.