MMsINC Database Search


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MMsINC code: MMs00702019

Type: Neutral
Formula: C₁₃H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NCCC(C)C

InChI:

InChI=1/C13H17Cl2NO2/c1-9(2)5-6-16-13(17)8-18-12-4-3-10(14)7-11(12)15/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6073 kcal/mol

Physical Properties
Molecular Weight: 290.19 g/mol	logS: -4.63583	SlogP: 3.5345	Reactive groups: 0

Topological Properties
Globularity: 0.0213097	Sterimol/B1: 2.42399	Sterimol/B2: 3.60601	Sterimol/B3: 3.97858
Sterimol/B4: 4.97351	Sterimol/L: 18.4099

Surface and Volume Properties
Accessible surface: 538.112	Positive charged surface: 287.545	Negative charged surface: 250.567	Volume: 265.625
Hydrophobic surface: 439.979	Hydrophilic surface: 98.133

Pharmacophoric Properties
Hydrogen bond donors: 1	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.