MMsINC Database Search


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MMsINC code: MMs01454397

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₄

SMILES:

Clc1cc(C)c(OCC(OCC(=O)Nc2ccc(cc2)C#N)=O)c(c1)C

InChI:

InChI=1/C19H17ClN2O4/c1-12-7-15(20)8-13(2)19(12)26-11-18(24)25-10-17(23)22-16-5-3-14(9-21)4-6-16/h3-8H,10-11H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2255 kcal/mol

Physical Properties
Molecular Weight: 372.808 g/mol	logS: -5.24602	SlogP: 3.38922	Reactive groups: 1

Topological Properties
Globularity: 0.0456325	Sterimol/B1: 2.14756	Sterimol/B2: 2.6515	Sterimol/B3: 5.12285
Sterimol/B4: 6.82417	Sterimol/L: 22.1037

Surface and Volume Properties
Accessible surface: 652.841	Positive charged surface: 340.55	Negative charged surface: 312.291	Volume: 341.625
Hydrophobic surface: 482.259	Hydrophilic surface: 170.582

Pharmacophoric Properties
Hydrogen bond donors: 1	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.