MMsINC Database Search


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MMsINC code: MMs03346754

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)CNC(=O)COc1ccccc1

InChI:

InChI=1/C15H13Cl2NO2/c16-13-7-6-11(8-14(13)17)9-18-15(19)10-20-12-4-2-1-3-5-12/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)=59.3754 kcal/mol

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

Topological Properties
Globularity: 0.0479852	Sterimol/B1: 3.28217	Sterimol/B2: 3.69165	Sterimol/B3: 4.65766
Sterimol/B4: 5.01619	Sterimol/L: 17.8698

Surface and Volume Properties
Accessible surface: 557.477	Positive charged surface: 260.609	Negative charged surface: 296.868	Volume: 272.75
Hydrophobic surface: 491.325	Hydrophilic surface: 66.152

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.