MMsINC Database Search


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MMsINC code: MMs02677558

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8585 kcal/mol

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

Topological Properties
Globularity: 0.0810473	Sterimol/B1: 2.34115	Sterimol/B2: 2.63848	Sterimol/B3: 4.05956
Sterimol/B4: 6.28078	Sterimol/L: 13.4446

Surface and Volume Properties
Accessible surface: 457.209	Positive charged surface: 240.614	Negative charged surface: 216.595	Volume: 228
Hydrophobic surface: 375.852	Hydrophilic surface: 81.357

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.