MMsINC Database Search


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MMsINC code: MMs00670505

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1OCc1ccc(cc1)C(=O)NCC1OCCC1

InChI:

InChI=1/C19H19Cl2NO3/c20-15-7-8-18(17(21)10-15)25-12-13-3-5-14(6-4-13)19(23)22-11-16-2-1-9-24-16/h3-8,10,16H,1-2,9,11-12H2,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8012 kcal/mol

Physical Properties
Molecular Weight: 380.271 g/mol	logS: -5.51289	SlogP: 4.7476	Reactive groups: 0

Topological Properties
Globularity: 0.0335415	Sterimol/B1: 2.56654	Sterimol/B2: 3.65688	Sterimol/B3: 4.23782
Sterimol/B4: 6.52508	Sterimol/L: 21.3848

Surface and Volume Properties
Accessible surface: 657.308	Positive charged surface: 352.445	Negative charged surface: 304.863	Volume: 343.5
Hydrophobic surface: 601.453	Hydrophilic surface: 55.855

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.