MMsINC Database Search


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MMsINC code: MMs02354755

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

ClCC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1

InChI:

InChI=1/C18H18ClNO3/c19-12-17(21)16(11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2778 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -4.53383	SlogP: 3.59837	Reactive groups: 1

Topological Properties
Globularity: 0.0724	Sterimol/B1: 2.5268	Sterimol/B2: 3.28068	Sterimol/B3: 3.66547
Sterimol/B4: 10.9366	Sterimol/L: 14.6842

Surface and Volume Properties
Accessible surface: 609.022	Positive charged surface: 311.227	Negative charged surface: 297.795	Volume: 313.375
Hydrophobic surface: 465.394	Hydrophilic surface: 143.628

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.