MMsINC Database Search


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MMsINC code: MMs00702881

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1ccc(cc1)C(OCCC)=O)C

InChI:

InChI=1/C19H19Cl2NO4/c1-3-10-25-19(24)13-4-7-15(8-5-13)22-18(23)12(2)26-17-9-6-14(20)11-16(17)21/h4-9,11-12H,3,10H2,1-2H3,(H,22,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1972 kcal/mol

Physical Properties
Molecular Weight: 396.27 g/mol	logS: -6.13819	SlogP: 4.9662	Reactive groups: 0

Topological Properties
Globularity: 0.0175486	Sterimol/B1: 3.31112	Sterimol/B2: 3.71289	Sterimol/B3: 4.15101
Sterimol/B4: 4.80261	Sterimol/L: 23.151

Surface and Volume Properties
Accessible surface: 679.718	Positive charged surface: 348.901	Negative charged surface: 330.816	Volume: 351.375
Hydrophobic surface: 562.859	Hydrophilic surface: 116.859

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.