MMsINC Database Search


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MMsINC code: MMs02940544

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OCC(=O)Nc1cccc(C(OC)=O)c1C

InChI:

InChI=1/C17H15Cl2NO4/c1-10-12(17(22)23-2)4-3-5-14(10)20-16(21)9-24-15-7-6-11(18)8-13(15)19/h3-8H,9H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.388 kcal/mol

Physical Properties
Molecular Weight: 368.216 g/mol	logS: -5.44247	SlogP: 4.10592	Reactive groups: 0

Topological Properties
Globularity: 0.0167789	Sterimol/B1: 2.21804	Sterimol/B2: 2.71863	Sterimol/B3: 3.30687
Sterimol/B4: 6.80713	Sterimol/L: 20.5525

Surface and Volume Properties
Accessible surface: 604.245	Positive charged surface: 321.728	Negative charged surface: 282.516	Volume: 317.75
Hydrophobic surface: 534.287	Hydrophilic surface: 69.958

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.