MMsINC Database Search


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MMsINC code: MMs01485465

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₂

SMILES:

Clc1ccccc1OCC(=O)NCc1cc(Cl)ccc1

InChI:

InChI=1/C15H13Cl2NO2/c16-12-5-3-4-11(8-12)9-18-15(19)10-20-14-7-2-1-6-13(14)17/h1-8H,9-10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.907 kcal/mol

Physical Properties
Molecular Weight: 310.18 g/mol	logS: -4.84431	SlogP: 3.955	Reactive groups: 0

Topological Properties
Globularity: 0.0485625	Sterimol/B1: 2.56365	Sterimol/B2: 3.65454	Sterimol/B3: 4.69426
Sterimol/B4: 6.54369	Sterimol/L: 16.7687

Surface and Volume Properties
Accessible surface: 553.38	Positive charged surface: 256.486	Negative charged surface: 296.895	Volume: 275.875
Hydrophobic surface: 494.563	Hydrophilic surface: 58.817

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.