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MMsINC code: MMs02909512

Type: Neutral
Formula: C₁₂H₁₇Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1OCC(O)CN(CCO)C

InChI:

InChI=1/C12H17Cl2NO3/c1-15(4-5-16)7-10(17)8-18-12-3-2-9(13)6-11(12)14/h2-3,6,10,16-17H,4-5,7-8H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4014 kcal/mol

Physical Properties
Molecular Weight: 294.178 g/mol	logS: -2.39665	SlogP: 1.6572	Reactive groups: 0

Topological Properties
Globularity: 0.0748031	Sterimol/B1: 2.55747	Sterimol/B2: 2.60823	Sterimol/B3: 4.47338
Sterimol/B4: 5.60414	Sterimol/L: 15.9236

Surface and Volume Properties
Accessible surface: 528.632	Positive charged surface: 308.88	Negative charged surface: 219.752	Volume: 260.75
Hydrophobic surface: 437.631	Hydrophilic surface: 91.001

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02909513
PUBCHEM-ZINC02679980