MMsINC Database Search


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MMsINC code: MMs01430590

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1CNC(=O)COC(=O)c1ccc(cc1)CO

InChI:

InChI=1/C17H15Cl2NO4/c18-14-6-5-13(15(19)7-14)8-20-16(22)10-24-17(23)12-3-1-11(9-21)2-4-12/h1-7,21H,8-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0068 kcal/mol

Physical Properties
Molecular Weight: 368.216 g/mol	logS: -4.94668	SlogP: 3.4917	Reactive groups: 0

Topological Properties
Globularity: 0.0284056	Sterimol/B1: 2.97269	Sterimol/B2: 3.12041	Sterimol/B3: 4.77908
Sterimol/B4: 4.96277	Sterimol/L: 21.4166

Surface and Volume Properties
Accessible surface: 623.481	Positive charged surface: 312.684	Negative charged surface: 310.797	Volume: 319
Hydrophobic surface: 470.093	Hydrophilic surface: 153.388

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

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.