MMsINC Database Search


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MMsINC code: MMs00050529

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O₄

SMILES:

Clc1ccc(NC(ON2C(Oc3c(cccc3)C2=O)CCCl)=O)cc1

InChI:

InChI=1/C17H14Cl2N2O4/c18-10-9-15-21(16(22)13-3-1-2-4-14(13)24-15)25-17(23)20-12-7-5-11(19)6-8-12/h1-8,15H,9-10H2,(H,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.67 kcal/mol

Physical Properties
Molecular Weight: 381.215 g/mol	logS: -5.39148	SlogP: 4.2933	Reactive groups: 1

Topological Properties
Globularity: 0.0936654	Sterimol/B1: 2.53184	Sterimol/B2: 4.22244	Sterimol/B3: 4.23324
Sterimol/B4: 7.46197	Sterimol/L: 17.1291

Surface and Volume Properties
Accessible surface: 594.984	Positive charged surface: 268.302	Negative charged surface: 326.682	Volume: 319.125
Hydrophobic surface: 440.938	Hydrophilic surface: 154.046

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.