MMsINC Database Search


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MMsINC code: MMs02331631

Type: Neutral
Formula: C₁₈H₂₅ClN₂O₃

SMILES:

ClCC(=O)C(NC(=O)C(NC(=O)CC(C)C)C)Cc1ccccc1

InChI:

InChI=1/C18H25ClN2O3/c1-12(2)9-17(23)20-13(3)18(24)21-15(16(22)11-19)10-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H,20,23)(H,21,24)/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2211 kcal/mol

Physical Properties
Molecular Weight: 352.862 g/mol	logS: -4.42846	SlogP: 2.07257	Reactive groups: 1

Topological Properties
Globularity: 0.0701688	Sterimol/B1: 2.50689	Sterimol/B2: 4.63436	Sterimol/B3: 6.5271
Sterimol/B4: 6.7781	Sterimol/L: 16.3553

Surface and Volume Properties
Accessible surface: 631.04	Positive charged surface: 369.14	Negative charged surface: 261.9	Volume: 345.875
Hydrophobic surface: 420.514	Hydrophilic surface: 210.526

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.