MMsINC Database Search


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MMsINC code: MMs00703225

Type: Neutral
Formula: C₂₂H₂₁Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1COc1ccc(cc1OCC)CNc1ccc(O)cc1

InChI:

InChI=1/C22H21Cl2NO3/c1-2-27-22-11-15(13-25-18-6-8-19(26)9-7-18)3-10-21(22)28-14-16-4-5-17(23)12-20(16)24/h3-12,25-26H,2,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6614 kcal/mol

Physical Properties
Molecular Weight: 418.32 g/mol	logS: -6.25174	SlogP: 6.8216	Reactive groups: 0

Topological Properties
Globularity: 0.0371458	Sterimol/B1: 2.38108	Sterimol/B2: 3.37518	Sterimol/B3: 3.93738
Sterimol/B4: 10.5056	Sterimol/L: 22.1448

Surface and Volume Properties
Accessible surface: 719.388	Positive charged surface: 383.96	Negative charged surface: 335.428	Volume: 384.75
Hydrophobic surface: 617.576	Hydrophilic surface: 101.812

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.