MMsINC Database Search


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MMsINC code: MMs01411175

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₅

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)COC(=O)c1ccc(OC)cc1OC)C

InChI:

InChI=1/C19H19Cl2NO5/c1-11(14-6-4-12(20)8-16(14)21)22-18(23)10-27-19(24)15-7-5-13(25-2)9-17(15)26-3/h4-9,11H,10H2,1-3H3,(H,22,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3245 kcal/mol

Physical Properties
Molecular Weight: 412.269 g/mol	logS: -5.60363	SlogP: 4.1403	Reactive groups: 0

Topological Properties
Globularity: 0.0289027	Sterimol/B1: 2.12195	Sterimol/B2: 3.45308	Sterimol/B3: 5.56287
Sterimol/B4: 7.31458	Sterimol/L: 20.6769

Surface and Volume Properties
Accessible surface: 678.462	Positive charged surface: 392.193	Negative charged surface: 286.268	Volume: 361.5
Hydrophobic surface: 575.697	Hydrophilic surface: 102.765

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.