MMsINC Database Search


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MMsINC code: MMs00856967

Type: Neutral
Formula: C₂₂H₂₂ClNO₃

SMILES:

Clc1cc(cc(OCC)c1OCc1ccccc1)CNc1ccc(O)cc1

InChI:

InChI=1/C22H22ClNO3/c1-2-26-21-13-17(14-24-18-8-10-19(25)11-9-18)12-20(23)22(21)27-15-16-6-4-3-5-7-16/h3-13,24-25H,2,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.112 kcal/mol

Physical Properties
Molecular Weight: 383.875 g/mol	logS: -5.51745	SlogP: 6.1682	Reactive groups: 0

Topological Properties
Globularity: 0.0364432	Sterimol/B1: 2.42266	Sterimol/B2: 3.41819	Sterimol/B3: 3.89503
Sterimol/B4: 9.53813	Sterimol/L: 20.9872

Surface and Volume Properties
Accessible surface: 676.3	Positive charged surface: 397.57	Negative charged surface: 278.73	Volume: 369.375
Hydrophobic surface: 569.3	Hydrophilic surface: 107

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.