MMsINC Database Search


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MMsINC code: MMs01463897

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄

SMILES:

Clc1cc(C(=O)C)c(OCC(=O)Nc2cc(NC(=O)C)ccc2)cc1

InChI:

InChI=1/C18H17ClN2O4/c1-11(22)16-8-13(19)6-7-17(16)25-10-18(24)21-15-5-3-4-14(9-15)20-12(2)23/h3-9H,10H2,1-2H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.239 kcal/mol

Physical Properties
Molecular Weight: 360.797 g/mol	logS: -4.6877	SlogP: 3.5185	Reactive groups: 0

Topological Properties
Globularity: 0.0167904	Sterimol/B1: 2.38826	Sterimol/B2: 2.5254	Sterimol/B3: 3.6025
Sterimol/B4: 7.57418	Sterimol/L: 20.2215

Surface and Volume Properties
Accessible surface: 629.402	Positive charged surface: 346.102	Negative charged surface: 283.3	Volume: 325.25
Hydrophobic surface: 498.59	Hydrophilic surface: 130.812

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.