MMsINC Database Search


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MMsINC code: MMs01585594

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₅

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2ccc(Cl)cc2O)C)c(OC)cc1

InChI:

InChI=1/C17H15Cl2NO5/c1-9(25-17(23)12-5-3-11(19)8-14(12)21)16(22)20-13-7-10(18)4-6-15(13)24-2/h3-9,21H,1-2H3,(H,20,22)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1342 kcal/mol

Physical Properties
Molecular Weight: 384.215 g/mol	logS: -5.24726	SlogP: 3.8916	Reactive groups: 0

Topological Properties
Globularity: 0.0378327	Sterimol/B1: 2.25902	Sterimol/B2: 2.47379	Sterimol/B3: 4.53307
Sterimol/B4: 8.50709	Sterimol/L: 18.0291

Surface and Volume Properties
Accessible surface: 629.581	Positive charged surface: 325.01	Negative charged surface: 304.57	Volume: 327.125
Hydrophobic surface: 499.878	Hydrophilic surface: 129.703

Pharmacophoric Properties
Hydrogen bond donors: 2	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.