MMsINC Database Search


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MMsINC code: MMs02102970

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₃

SMILES:

Clc1cc2c(Oc3nc(C)c(cc3C2=O)C(=O)NC(C)(C)C)cc1

InChI:

InChI=1/C18H17ClN2O3/c1-9-11(16(23)21-18(2,3)4)8-13-15(22)12-7-10(19)5-6-14(12)24-17(13)20-9/h5-8H,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4202 kcal/mol

Physical Properties
Molecular Weight: 344.798 g/mol	logS: -5.2352	SlogP: 3.90842	Reactive groups: 0

Topological Properties
Globularity: 0.0342582	Sterimol/B1: 2.31661	Sterimol/B2: 3.60732	Sterimol/B3: 3.63376
Sterimol/B4: 7.99723	Sterimol/L: 16.7826

Surface and Volume Properties
Accessible surface: 574.082	Positive charged surface: 315.46	Negative charged surface: 258.621	Volume: 311.625
Hydrophobic surface: 444.495	Hydrophilic surface: 129.587

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