MMsINC Database Search


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MMsINC code: MMs00930605

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃

SMILES:

Clc1ccc(N2OC3C(C2c2ccccc2)C(=O)N(C)C3=O)cc1

InChI:

InChI=1/C18H15ClN2O3/c1-20-17(22)14-15(11-5-3-2-4-6-11)21(24-16(14)18(20)23)13-9-7-12(19)8-10-13/h2-10,14-16H,1H3/t14-,15+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.457 kcal/mol

Physical Properties
Molecular Weight: 342.782 g/mol	logS: -4.34015	SlogP: 2.9118	Reactive groups: 1

Topological Properties
Globularity: 0.126778	Sterimol/B1: 2.92672	Sterimol/B2: 2.99183	Sterimol/B3: 4.61268
Sterimol/B4: 8.17657	Sterimol/L: 14.954

Surface and Volume Properties
Accessible surface: 544.23	Positive charged surface: 289.508	Negative charged surface: 254.722	Volume: 303.25
Hydrophobic surface: 460.998	Hydrophilic surface: 83.232

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.