MMsINC Database Search


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MMsINC code: MMs00452071

Type: Neutral
Formula: C₁₅H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1)CNC(=O)NC(C(CC)C)C(OC)=O

InChI:

InChI=1/C15H21ClN2O3/c1-4-10(2)13(14(19)21-3)18-15(20)17-9-11-5-7-12(16)8-6-11/h5-8,10,13H,4,9H2,1-3H3,(H2,17,18,20)/t10-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.961 kcal/mol

Physical Properties
Molecular Weight: 312.797 g/mol	logS: -3.76066	SlogP: 2.9933	Reactive groups: 1

Topological Properties
Globularity: 0.10402	Sterimol/B1: 2.20169	Sterimol/B2: 2.34709	Sterimol/B3: 5.42252
Sterimol/B4: 7.75017	Sterimol/L: 17.2748

Surface and Volume Properties
Accessible surface: 579.265	Positive charged surface: 361.782	Negative charged surface: 217.483	Volume: 297.25
Hydrophobic surface: 462.51	Hydrophilic surface: 116.755

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