MMsINC Database Search


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MMsINC code: MMs00869097

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)Nc1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C19H19Cl2NO4/c1-2-25-19(24)13-5-3-6-15(11-13)22-18(23)7-4-10-26-17-9-8-14(20)12-16(17)21/h3,5-6,8-9,11-12H,2,4,7,10H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.502 kcal/mol

Physical Properties
Molecular Weight: 396.27 g/mol	logS: -5.6929	SlogP: 4.9678	Reactive groups: 0

Topological Properties
Globularity: 0.0124273	Sterimol/B1: 2.73877	Sterimol/B2: 3.06713	Sterimol/B3: 3.41962
Sterimol/B4: 7.86116	Sterimol/L: 22.3358

Surface and Volume Properties
Accessible surface: 692.049	Positive charged surface: 375.465	Negative charged surface: 316.584	Volume: 353.875
Hydrophobic surface: 586.572	Hydrophilic surface: 105.477

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