MMsINC Database Search


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MMsINC code: MMs01585717

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1cc(O)c(cc1)C(OCC(=O)NC(C)c1ccc(Cl)cc1)=O

InChI:

InChI=1/C17H15Cl2NO4/c1-10(11-2-4-12(18)5-3-11)20-16(22)9-24-17(23)14-7-6-13(19)8-15(14)21/h2-8,10,21H,9H2,1H3,(H,20,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.417 kcal/mol

Physical Properties
Molecular Weight: 368.216 g/mol	logS: -5.14092	SlogP: 3.8287	Reactive groups: 0

Topological Properties
Globularity: 0.0380785	Sterimol/B1: 2.23622	Sterimol/B2: 2.51165	Sterimol/B3: 5.21234
Sterimol/B4: 5.92518	Sterimol/L: 20.4899

Surface and Volume Properties
Accessible surface: 625.195	Positive charged surface: 293.53	Negative charged surface: 331.665	Volume: 317.75
Hydrophobic surface: 488.909	Hydrophilic surface: 136.286

Pharmacophoric Properties
Hydrogen bond donors: 2	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.