MMsINC Database Search


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MMsINC code: MMs00117833

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

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

InChI:

InChI=1/C19H17ClN2O2/c1-2-16(23)22-17(12-7-4-3-5-8-12)14-11-15(20)13-9-6-10-21-18(13)19(14)24/h3-11,17,24H,2H2,1H3,(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0946 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -4.46892	SlogP: 4.3049	Reactive groups: 0

Topological Properties
Globularity: 0.173131	Sterimol/B1: 2.32887	Sterimol/B2: 3.51961	Sterimol/B3: 5.62462
Sterimol/B4: 8.77262	Sterimol/L: 15.308

Surface and Volume Properties
Accessible surface: 578.051	Positive charged surface: 329.117	Negative charged surface: 243.679	Volume: 316.125
Hydrophobic surface: 474.748	Hydrophilic surface: 103.303

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.