MMsINC Database Search


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MMsINC code: MMs01485506

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₂

SMILES:

Clc1ccccc1CNC(=O)COc1ccccc1Cl

InChI:

InChI=1/C15H13Cl2NO2/c16-12-6-2-1-5-11(12)9-18-15(19)10-20-14-8-4-3-7-13(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)=62.3481 kcal/mol

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

Topological Properties
Globularity: 0.0471279	Sterimol/B1: 2.42013	Sterimol/B2: 3.90922	Sterimol/B3: 5.16176
Sterimol/B4: 5.93776	Sterimol/L: 16.7702

Surface and Volume Properties
Accessible surface: 545.676	Positive charged surface: 255.788	Negative charged surface: 289.888	Volume: 274.875
Hydrophobic surface: 490.267	Hydrophilic surface: 55.409

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.