MMsINC Database Search


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MMsINC code: MMs01259676

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₄

SMILES:

Clc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NCC(OC)=O

InChI:

InChI=1/C15H19ClN2O4/c1-9(2)13(15(21)17-8-12(19)22-3)18-14(20)10-4-6-11(16)7-5-10/h4-7,9,13H,8H2,1-3H3,(H,17,21)(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2888 kcal/mol

Physical Properties
Molecular Weight: 326.78 g/mol	logS: -3.57679	SlogP: 1.3836	Reactive groups: 1

Topological Properties
Globularity: 0.078628	Sterimol/B1: 1.99103	Sterimol/B2: 3.49495	Sterimol/B3: 5.56357
Sterimol/B4: 6.26652	Sterimol/L: 19.041

Surface and Volume Properties
Accessible surface: 577.255	Positive charged surface: 342.502	Negative charged surface: 234.753	Volume: 298.75
Hydrophobic surface: 433.456	Hydrophilic surface: 143.799

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.