MMsINC Database Search


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MMsINC code: MMs02577609

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₅

SMILES:

Clc1cc(NC(=O)C(OC(=O)C(Oc2ccc(Cl)cc2)C)C)ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.021 kcal/mol

Physical Properties
Molecular Weight: 412.269 g/mol	logS: -6.01324	SlogP: 4.3397	Reactive groups: 0

Topological Properties
Globularity: 0.0324062	Sterimol/B1: 2.06138	Sterimol/B2: 3.41662	Sterimol/B3: 3.66684
Sterimol/B4: 8.32379	Sterimol/L: 20.5914

Surface and Volume Properties
Accessible surface: 686.326	Positive charged surface: 357.721	Negative charged surface: 328.605	Volume: 361.375
Hydrophobic surface: 568.356	Hydrophilic surface: 117.97

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.