MMsINC Database Search


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MMsINC code: MMs00485502

Type: Neutral
Formula: C₁₈H₁₆ClNO₃

SMILES:

Clc1ccc(OCC(=O)N2CC(CC2=O)c2ccccc2)cc1

InChI:

InChI=1/C18H16ClNO3/c19-15-6-8-16(9-7-15)23-12-18(22)20-11-14(10-17(20)21)13-4-2-1-3-5-13/h1-9,14H,10-12H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1032 kcal/mol

Physical Properties
Molecular Weight: 329.783 g/mol	logS: -4.35813	SlogP: 3.2615	Reactive groups: 0

Topological Properties
Globularity: 0.0429361	Sterimol/B1: 3.3575	Sterimol/B2: 3.7511	Sterimol/B3: 4.09928
Sterimol/B4: 4.51367	Sterimol/L: 19.5754

Surface and Volume Properties
Accessible surface: 574.516	Positive charged surface: 293.421	Negative charged surface: 281.095	Volume: 302.5
Hydrophobic surface: 499.11	Hydrophilic surface: 75.406

Pharmacophoric Properties
Hydrogen bond donors: 0	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.