MMsINC Database Search


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MMsINC code: MMs00875517

Type: Neutral
Formula: C₂₁H₂₀ClNO₃

SMILES:

Clc1ccccc1CN1Cc2c3OC(=O)C=C(c3ccc2OC1)CCC

InChI:

InChI=1/C21H20ClNO3/c1-2-5-14-10-20(24)26-21-16(14)8-9-19-17(21)12-23(13-25-19)11-15-6-3-4-7-18(15)22/h3-4,6-10H,2,5,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6405 kcal/mol

Physical Properties
Molecular Weight: 369.848 g/mol	logS: -6.4102	SlogP: 5.3274	Reactive groups: 0

Topological Properties
Globularity: 0.0485342	Sterimol/B1: 3.0047	Sterimol/B2: 3.38166	Sterimol/B3: 4.32501
Sterimol/B4: 7.17458	Sterimol/L: 18.4845

Surface and Volume Properties
Accessible surface: 606.324	Positive charged surface: 357.9	Negative charged surface: 248.424	Volume: 345
Hydrophobic surface: 494.043	Hydrophilic surface: 112.281

Pharmacophoric Properties
Hydrogen bond donors: 0	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.