MMsINC Database Search


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MMsINC code: MMs02677557

Type: Neutral
Formula: C₁₁H₁₃Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1C(=O)NC(CC)CO

InChI:

InChI=1/C11H13Cl2NO2/c1-2-8(6-15)14-11(16)9-4-3-7(12)5-10(9)13/h3-5,8,15H,2,6H2,1H3,(H,14,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8848 kcal/mol

Physical Properties
Molecular Weight: 262.136 g/mol	logS: -3.32603	SlogP: 2.4941	Reactive groups: 0

Topological Properties
Globularity: 0.0807727	Sterimol/B1: 2.34086	Sterimol/B2: 2.64588	Sterimol/B3: 4.03592
Sterimol/B4: 6.28207	Sterimol/L: 13.4447

Surface and Volume Properties
Accessible surface: 458.269	Positive charged surface: 241.482	Negative charged surface: 216.787	Volume: 227.625
Hydrophobic surface: 377.455	Hydrophilic surface: 80.814

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

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.