MMsINC Database Search


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MMsINC code: MMs02307453

Type: Neutral
Formula: C₁₀H₁₁Cl₂NO

SMILES:

Clc1cc(C)c(NC(=O)CCCl)cc1

InChI:

InChI=1/C10H11Cl2NO/c1-7-6-8(12)2-3-9(7)13-10(14)4-5-11/h2-3,6H,4-5H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4745 kcal/mol

Physical Properties
Molecular Weight: 232.11 g/mol	logS: -3.12893	SlogP: 3.21582	Reactive groups: 1

Topological Properties
Globularity: 0.0317122	Sterimol/B1: 1.969	Sterimol/B2: 2.72117	Sterimol/B3: 2.81458
Sterimol/B4: 6.81455	Sterimol/L: 14.5841

Surface and Volume Properties
Accessible surface: 431.397	Positive charged surface: 202.9	Negative charged surface: 228.497	Volume: 205.25
Hydrophobic surface: 327.793	Hydrophilic surface: 103.604

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.