MMsINC Database Search


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MMsINC code: MMs01390889

Type: Neutral
Formula: C₂₂H₁₇Cl₂NO₃

SMILES:

Clc1cccc(Cl)c1CC(Oc1ccccc1C(=O)NCc1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1391 kcal/mol

Physical Properties
Molecular Weight: 414.288 g/mol	logS: -6.94302	SlogP: 5.33787	Reactive groups: 0

Topological Properties
Globularity: 0.0768998	Sterimol/B1: 3.16224	Sterimol/B2: 3.98287	Sterimol/B3: 4.16886
Sterimol/B4: 8.5138	Sterimol/L: 17.4993

Surface and Volume Properties
Accessible surface: 652.234	Positive charged surface: 314.899	Negative charged surface: 337.334	Volume: 370.375
Hydrophobic surface: 605.279	Hydrophilic surface: 46.955

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.