MMsINC Database Search


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MMsINC code: MMs01577711

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O₅

SMILES:

Clc1cc(Cl)cc(C(OC(C(=O)Nc2cc3OCOc3cc2)C)=O)c1N

InChI:

InChI=1/C17H14Cl2N2O5/c1-8(26-17(23)11-4-9(18)5-12(19)15(11)20)16(22)21-10-2-3-13-14(6-10)25-7-24-13/h2-6,8H,7,20H2,1H3,(H,21,22)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.644 kcal/mol

Physical Properties
Molecular Weight: 397.214 g/mol	logS: -5.23481	SlogP: 3.4883	Reactive groups: 0

Topological Properties
Globularity: 0.0448008	Sterimol/B1: 2.17886	Sterimol/B2: 2.33001	Sterimol/B3: 5.1084
Sterimol/B4: 8.01857	Sterimol/L: 19.5277

Surface and Volume Properties
Accessible surface: 622.722	Positive charged surface: 319.137	Negative charged surface: 303.585	Volume: 324.375
Hydrophobic surface: 446.769	Hydrophilic surface: 175.953

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.