MMsINC Database Search


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MMsINC code: MMs01353821

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO₄

SMILES:

Clc1ccc(Cl)cc1C(OCC(=O)Nc1ccccc1C(=O)C)=O

InChI:

InChI=1/C17H13Cl2NO4/c1-10(21)12-4-2-3-5-15(12)20-16(22)9-24-17(23)13-8-11(18)6-7-14(13)19/h2-8H,9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2253 kcal/mol

Physical Properties
Molecular Weight: 366.2 g/mol	logS: -5.54389	SlogP: 3.9915	Reactive groups: 0

Topological Properties
Globularity: 0.0252642	Sterimol/B1: 2.57228	Sterimol/B2: 2.81083	Sterimol/B3: 4.05009
Sterimol/B4: 7.10762	Sterimol/L: 17.0645

Surface and Volume Properties
Accessible surface: 594.944	Positive charged surface: 273.365	Negative charged surface: 321.579	Volume: 310
Hydrophobic surface: 498.342	Hydrophilic surface: 96.602

Pharmacophoric Properties
Hydrogen bond donors: 1	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.