MMsINC Database Search


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MMsINC code: MMs02340589

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1C(O)C(NC(=O)C)C(OCC)=O

InChI:

InChI=1/C13H15Cl2NO4/c1-3-20-13(19)11(16-7(2)17)12(18)9-5-4-8(14)6-10(9)15/h4-6,11-12,18H,3H2,1-2H3,(H,16,17)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6496 kcal/mol

Physical Properties
Molecular Weight: 320.172 g/mol	logS: -3.53979	SlogP: 2.1901	Reactive groups: 0

Topological Properties
Globularity: 0.0665144	Sterimol/B1: 2.90872	Sterimol/B2: 3.52785	Sterimol/B3: 3.72978
Sterimol/B4: 7.3284	Sterimol/L: 15.4179

Surface and Volume Properties
Accessible surface: 505.482	Positive charged surface: 268.838	Negative charged surface: 236.645	Volume: 270.375
Hydrophobic surface: 393.346	Hydrophilic surface: 112.136

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.