MMsINC Database Search


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MMsINC code: MMs01420673

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₄

SMILES:

Clc1ccc(cc1)CC(OCC(=O)NC(=O)NC1CCCC1)=O

InChI:

InChI=1/C16H19ClN2O4/c17-12-7-5-11(6-8-12)9-15(21)23-10-14(20)19-16(22)18-13-3-1-2-4-13/h5-8,13H,1-4,9-10H2,(H2,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5932 kcal/mol

Physical Properties
Molecular Weight: 338.791 g/mol	logS: -3.91939	SlogP: 2.19407	Reactive groups: 1

Topological Properties
Globularity: 0.0296479	Sterimol/B1: 2.70524	Sterimol/B2: 2.89992	Sterimol/B3: 4.36213
Sterimol/B4: 4.52196	Sterimol/L: 21.41

Surface and Volume Properties
Accessible surface: 620.005	Positive charged surface: 383.012	Negative charged surface: 236.992	Volume: 307.75
Hydrophobic surface: 484.784	Hydrophilic surface: 135.221

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

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.