MMsINC Database Search


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MMsINC code: MMs01488554

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₅

SMILES:

Clc1cc(Cl)cc(C(OCC(=O)c2ccc(OC)cc2OC)=O)c1N

InChI:

InChI=1/C17H15Cl2NO5/c1-23-10-3-4-11(15(7-10)24-2)14(21)8-25-17(22)12-5-9(18)6-13(19)16(12)20/h3-7H,8,20H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.805 kcal/mol

Physical Properties
Molecular Weight: 384.215 g/mol	logS: -5.15608	SlogP: 3.6325	Reactive groups: 0

Topological Properties
Globularity: 0.00607772	Sterimol/B1: 2.09324	Sterimol/B2: 2.39127	Sterimol/B3: 2.52924
Sterimol/B4: 8.2052	Sterimol/L: 18.8847

Surface and Volume Properties
Accessible surface: 620.564	Positive charged surface: 357.154	Negative charged surface: 263.41	Volume: 324.125
Hydrophobic surface: 503.493	Hydrophilic surface: 117.071

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