MMsINC Database Search


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MMsINC code: MMs01400915

Type: Neutral
Formula: C₂₂H₁₇Cl₂NO₃

SMILES:

Clc1c(cccc1Cl)C(OCC(=O)NC(c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C22H17Cl2NO3/c23-18-13-7-12-17(20(18)24)22(27)28-14-19(26)25-21(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-13,21H,14H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1678 kcal/mol

Physical Properties
Molecular Weight: 414.288 g/mol	logS: -6.94356	SlogP: 5.1515	Reactive groups: 0

Topological Properties
Globularity: 0.0897944	Sterimol/B1: 2.12959	Sterimol/B2: 3.67427	Sterimol/B3: 4.84333
Sterimol/B4: 8.80976	Sterimol/L: 18.8958

Surface and Volume Properties
Accessible surface: 681.261	Positive charged surface: 317.689	Negative charged surface: 363.572	Volume: 370
Hydrophobic surface: 616.433	Hydrophilic surface: 64.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.