MMsINC Database Search


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MMsINC code: MMs03896228

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₄

SMILES:

Clc1cc2CC(OC(=O)c2cc1)C(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H15ClN2O4/c1-10(22)20-13-3-5-14(6-4-13)21-17(23)16-9-11-8-12(19)2-7-15(11)18(24)25-16/h2-8,16H,9H2,1H3,(H,20,22)(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.143 kcal/mol

Physical Properties
Molecular Weight: 358.781 g/mol	logS: -4.89065	SlogP: 3.01857	Reactive groups: 0

Topological Properties
Globularity: 0.0329786	Sterimol/B1: 3.16599	Sterimol/B2: 3.72736	Sterimol/B3: 4.61771
Sterimol/B4: 4.93683	Sterimol/L: 19.602

Surface and Volume Properties
Accessible surface: 592.178	Positive charged surface: 302.128	Negative charged surface: 290.05	Volume: 312.25
Hydrophobic surface: 445.728	Hydrophilic surface: 146.45

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.