MMsINC Database Search


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MMsINC code: MMs01881835

Type: Neutral
Formula: C₁₀H₁₁Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)NO

InChI:

InChI=1/C10H11Cl2NO3/c11-7-3-4-9(8(12)6-7)16-5-1-2-10(14)13-15/h3-4,6,15H,1-2,5H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3129 kcal/mol

Physical Properties
Molecular Weight: 264.108 g/mol	logS: -3.06948	SlogP: 2.6578	Reactive groups: 0

Topological Properties
Globularity: 0.0126255	Sterimol/B1: 2.37441	Sterimol/B2: 2.37697	Sterimol/B3: 2.54994
Sterimol/B4: 6.48889	Sterimol/L: 16.8602

Surface and Volume Properties
Accessible surface: 474.098	Positive charged surface: 226.014	Negative charged surface: 248.084	Volume: 219.375
Hydrophobic surface: 344.446	Hydrophilic surface: 129.652

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.