MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00875399

Type: Neutral
Formula: C₂₁H₂₀ClNO₃

SMILES:

Clc1ccccc1CN1Cc2c3OC(=O)C(CC)=C(c3ccc2OC1)C

InChI:

InChI=1/C21H20ClNO3/c1-3-15-13(2)16-8-9-19-17(20(16)26-21(15)24)11-23(12-25-19)10-14-6-4-5-7-18(14)22/h4-9H,3,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7985 kcal/mol

Physical Properties
Molecular Weight: 369.848 g/mol	logS: -5.91193	SlogP: 5.3274	Reactive groups: 0

Topological Properties
Globularity: 0.0531932	Sterimol/B1: 2.75461	Sterimol/B2: 3.27492	Sterimol/B3: 5.22812
Sterimol/B4: 6.4844	Sterimol/L: 18.3048

Surface and Volume Properties
Accessible surface: 600.452	Positive charged surface: 349.008	Negative charged surface: 251.444	Volume: 342.75
Hydrophobic surface: 502.514	Hydrophilic surface: 97.938

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.