MMsINC Database Search


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MMsINC code: MMs01646455

Type: Neutral
Formula: C₁₀H₁₁Cl₂NO₂

SMILES:

Clc1cc(cc(Cl)c1O)C(=O)NC(C)C

InChI:

InChI=1/C10H11Cl2NO2/c1-5(2)13-10(15)6-3-7(11)9(14)8(12)4-6/h3-5,14H,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0109 kcal/mol

Physical Properties
Molecular Weight: 248.109 g/mol	logS: -3.29206	SlogP: 2.8372	Reactive groups: 0

Topological Properties
Globularity: 0.0588899	Sterimol/B1: 2.4602	Sterimol/B2: 4.02295	Sterimol/B3: 4.03569
Sterimol/B4: 5.20344	Sterimol/L: 12.9156

Surface and Volume Properties
Accessible surface: 442.125	Positive charged surface: 205.582	Negative charged surface: 236.543	Volume: 210.75
Hydrophobic surface: 323.792	Hydrophilic surface: 118.333

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.