MMsINC Database Search


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MMsINC code: MMs00703227

Type: Neutral
Formula: C₂₂H₂₁Cl₂NO₃

SMILES:

Clc1cc(cc(OCC)c1OCc1ccc(Cl)cc1)CNc1ccc(O)cc1

InChI:

InChI=1/C22H21Cl2NO3/c1-2-27-21-12-16(13-25-18-7-9-19(26)10-8-18)11-20(24)22(21)28-14-15-3-5-17(23)6-4-15/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)=99.7475 kcal/mol

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

Topological Properties
Globularity: 0.036542	Sterimol/B1: 2.42285	Sterimol/B2: 3.40479	Sterimol/B3: 3.90199
Sterimol/B4: 9.53863	Sterimol/L: 22.1661

Surface and Volume Properties
Accessible surface: 707.402	Positive charged surface: 378.191	Negative charged surface: 329.211	Volume: 383.625
Hydrophobic surface: 602.921	Hydrophilic surface: 104.481

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.