MMsINC Database Search


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MMsINC code: MMs00697615

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₄

SMILES:

Clc1ccc(Cl)c(OC)c1C(=O)Nc1cc(ccc1)C(OCCCC)=O

InChI:

InChI=1/C19H19Cl2NO4/c1-3-4-10-26-19(24)12-6-5-7-13(11-12)22-18(23)16-14(20)8-9-15(21)17(16)25-2/h5-9,11H,3-4,10H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6487 kcal/mol

Physical Properties
Molecular Weight: 396.27 g/mol	logS: -6.29976	SlogP: 5.2112	Reactive groups: 0

Topological Properties
Globularity: 0.0288597	Sterimol/B1: 3.80172	Sterimol/B2: 4.05016	Sterimol/B3: 4.30903
Sterimol/B4: 6.6002	Sterimol/L: 20.0247

Surface and Volume Properties
Accessible surface: 668.503	Positive charged surface: 375.89	Negative charged surface: 292.614	Volume: 353.25
Hydrophobic surface: 569.867	Hydrophilic surface: 98.636

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.