MMsINC Database Search


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MMsINC code: MMs00644932

Type: Neutral
Formula: C₁₁H₁₃Cl₂NO₂

SMILES:

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

InChI:

InChI=1/C11H13Cl2NO2/c1-3-14-11(15)7(2)16-10-5-4-8(12)6-9(10)13/h4-7H,3H2,1-2H3,(H,14,15)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3172 kcal/mol

Physical Properties
Molecular Weight: 262.136 g/mol	logS: -3.73083	SlogP: 2.8968	Reactive groups: 0

Topological Properties
Globularity: 0.0641726	Sterimol/B1: 2.45461	Sterimol/B2: 3.44684	Sterimol/B3: 4.5126
Sterimol/B4: 5.42252	Sterimol/L: 15.7393

Surface and Volume Properties
Accessible surface: 478.749	Positive charged surface: 234.738	Negative charged surface: 244.011	Volume: 230.625
Hydrophobic surface: 392.411	Hydrophilic surface: 86.338

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.