MMsINC Database Search


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MMsINC code: MMs02898745

Type: Neutral
Formula: C₁₀H₁₁Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)C(=O)NCCCO

InChI:

InChI=1/C10H11Cl2NO2/c11-8-3-2-7(6-9(8)12)10(15)13-4-1-5-14/h2-3,6,14H,1,4-5H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1633 kcal/mol

Physical Properties
Molecular Weight: 248.109 g/mol	logS: -2.99882	SlogP: 2.1056	Reactive groups: 0

Topological Properties
Globularity: 0.0151388	Sterimol/B1: 2.37388	Sterimol/B2: 2.37693	Sterimol/B3: 2.5966
Sterimol/B4: 6.50012	Sterimol/L: 15.6305

Surface and Volume Properties
Accessible surface: 448.597	Positive charged surface: 225.042	Negative charged surface: 223.555	Volume: 211.875
Hydrophobic surface: 353.006	Hydrophilic surface: 95.591

Pharmacophoric Properties
Hydrogen bond donors: 2	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.