MMsINC Database Search


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MMsINC code: MMs01330928

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₄

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)C(NC(=O)N)C(CC)C

InChI:

InChI=1/C15H19ClN2O4/c1-3-9(2)13(18-15(17)21)14(20)22-8-12(19)10-4-6-11(16)7-5-10/h4-7,9,13H,3,8H2,1-2H3,(H3,17,18,21)/t9-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.143 kcal/mol

Physical Properties
Molecular Weight: 326.78 g/mol	logS: -4.198	SlogP: 2.1489	Reactive groups: 0

Topological Properties
Globularity: 0.0439199	Sterimol/B1: 2.35463	Sterimol/B2: 2.40854	Sterimol/B3: 4.17331
Sterimol/B4: 7.25764	Sterimol/L: 17.5857

Surface and Volume Properties
Accessible surface: 567.574	Positive charged surface: 321.853	Negative charged surface: 245.721	Volume: 294.875
Hydrophobic surface: 361.328	Hydrophilic surface: 206.246

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.