MMsINC Database Search


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MMsINC code: MMs00297854

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₂

SMILES:

Clc1ccc(Cl)cc1OCC(=O)NCc1ccccc1

InChI:

InChI=1/C15H13Cl2NO2/c16-12-6-7-13(17)14(8-12)20-10-15(19)18-9-11-4-2-1-3-5-11/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)=59.1479 kcal/mol

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

Topological Properties
Globularity: 0.0444123	Sterimol/B1: 3.61704	Sterimol/B2: 3.62057	Sterimol/B3: 4.38416
Sterimol/B4: 5.94222	Sterimol/L: 16.7681

Surface and Volume Properties
Accessible surface: 555.431	Positive charged surface: 256.094	Negative charged surface: 299.337	Volume: 274.625
Hydrophobic surface: 497.541	Hydrophilic surface: 57.89

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.