MMsINC Database Search


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MMsINC code: MMs00716286

Type: Neutral
Formula: C₁₃H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NC(CCC)C

InChI:

InChI=1/C13H17Cl2NO2/c1-3-4-9(2)16-13(17)8-18-12-6-5-10(14)7-11(12)15/h5-7,9H,3-4,8H2,1-2H3,(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5693 kcal/mol

Physical Properties
Molecular Weight: 290.19 g/mol	logS: -4.44782	SlogP: 3.677	Reactive groups: 0

Topological Properties
Globularity: 0.0569311	Sterimol/B1: 2.33163	Sterimol/B2: 3.58679	Sterimol/B3: 3.90805
Sterimol/B4: 6.53864	Sterimol/L: 16.8292

Surface and Volume Properties
Accessible surface: 538.871	Positive charged surface: 280.663	Negative charged surface: 258.207	Volume: 267.25
Hydrophobic surface: 451.632	Hydrophilic surface: 87.239

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.