MMsINC Database Search


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MMsINC code: MMs00009509

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7726 kcal/mol

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

Topological Properties
Globularity: 0.0713002	Sterimol/B1: 2.52873	Sterimol/B2: 3.29877	Sterimol/B3: 3.65075
Sterimol/B4: 10.92	Sterimol/L: 14.6796

Surface and Volume Properties
Accessible surface: 612.283	Positive charged surface: 310.978	Negative charged surface: 301.305	Volume: 313.25
Hydrophobic surface: 467.348	Hydrophilic surface: 144.935

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.