MMsINC Database Search


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MMsINC code: MMs00072565

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1cc(C(NC(=O)C)c2ccccc2)c(O)c2ncccc12

InChI:

InChI=1/C18H15ClN2O2/c1-11(22)21-16(12-6-3-2-4-7-12)14-10-15(19)13-8-5-9-20-17(13)18(14)23/h2-10,16,23H,1H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1184 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -4.26715	SlogP: 3.9148	Reactive groups: 0

Topological Properties
Globularity: 0.223182	Sterimol/B1: 2.30588	Sterimol/B2: 3.76928	Sterimol/B3: 5.31862
Sterimol/B4: 9.37368	Sterimol/L: 12.9404

Surface and Volume Properties
Accessible surface: 547.63	Positive charged surface: 291.617	Negative charged surface: 250.235	Volume: 300.875
Hydrophobic surface: 456.398	Hydrophilic surface: 91.232

Pharmacophoric Properties
Hydrogen bond donors: 2	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.