MMsINC Database Search


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MMsINC code: MMs00584063

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NCC1OCCC1

InChI:

InChI=1/C13H15Cl2NO3/c14-9-3-4-12(11(15)6-9)19-8-13(17)16-7-10-2-1-5-18-10/h3-4,6,10H,1-2,5,7-8H2,(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6161 kcal/mol

Physical Properties
Molecular Weight: 304.173 g/mol	logS: -3.77143	SlogP: 2.6674	Reactive groups: 0

Topological Properties
Globularity: 0.0207824	Sterimol/B1: 2.54317	Sterimol/B2: 2.76081	Sterimol/B3: 3.27403
Sterimol/B4: 6.45687	Sterimol/L: 18.0453

Surface and Volume Properties
Accessible surface: 539.085	Positive charged surface: 302.649	Negative charged surface: 236.435	Volume: 265.875
Hydrophobic surface: 475.986	Hydrophilic surface: 63.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.