MMsINC Database Search


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MMsINC code: MMs00107546

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NC(C)C)C

InChI:

InChI=1/C12H15Cl2NO2/c1-7(2)15-12(16)8(3)17-11-5-4-9(13)6-10(11)14/h4-8H,1-3H3,(H,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1062 kcal/mol

Physical Properties
Molecular Weight: 276.163 g/mol	logS: -4.05804	SlogP: 3.2853	Reactive groups: 0

Topological Properties
Globularity: 0.0791549	Sterimol/B1: 3.10782	Sterimol/B2: 3.52324	Sterimol/B3: 3.76771
Sterimol/B4: 5.28604	Sterimol/L: 15.7863

Surface and Volume Properties
Accessible surface: 499.458	Positive charged surface: 243.988	Negative charged surface: 255.47	Volume: 248.25
Hydrophobic surface: 402.112	Hydrophilic surface: 97.346

Pharmacophoric Properties
Hydrogen bond donors: 1	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.