MMsINC Database Search


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MMsINC code: MMs00591534

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃

SMILES:

Clc1cc(C)c(NC(=O)C(N2C(=O)c3c(cccc3)C2=O)C)cc1

InChI:

InChI=1/C18H15ClN2O3/c1-10-9-12(19)7-8-15(10)20-16(22)11(2)21-17(23)13-5-3-4-6-14(13)18(21)24/h3-9,11H,1-2H3,(H,20,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5075 kcal/mol

Physical Properties
Molecular Weight: 342.782 g/mol	logS: -5.15313	SlogP: 3.27162	Reactive groups: 0

Topological Properties
Globularity: 0.0701161	Sterimol/B1: 3.29868	Sterimol/B2: 3.60639	Sterimol/B3: 4.50717
Sterimol/B4: 7.00343	Sterimol/L: 16.6452

Surface and Volume Properties
Accessible surface: 565.471	Positive charged surface: 274.978	Negative charged surface: 290.493	Volume: 308.625
Hydrophobic surface: 459.051	Hydrophilic surface: 106.42

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.