MMsINC Database Search


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MMsINC code: MMs01553607

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1cc(ccc1)C(NC(=O)COC(=O)c1ccccc1NC)C

InChI:

InChI=1/C18H19ClN2O3/c1-12(13-6-5-7-14(19)10-13)21-17(22)11-24-18(23)15-8-3-4-9-16(15)20-2/h3-10,12,20H,11H2,1-2H3,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.126 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -4.56504	SlogP: 3.5114	Reactive groups: 0

Topological Properties
Globularity: 0.0331673	Sterimol/B1: 2.2458	Sterimol/B2: 3.36551	Sterimol/B3: 5.21834
Sterimol/B4: 7.07571	Sterimol/L: 17.8813

Surface and Volume Properties
Accessible surface: 625.779	Positive charged surface: 367.071	Negative charged surface: 258.709	Volume: 324.875
Hydrophobic surface: 523.362	Hydrophilic surface: 102.417

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