MMsINC Database Search


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

MMsINC code: MMs00874167

Type: Neutral
Formula: C₂₁H₂₀ClNO₃

SMILES:

Clc1c2OCN(Cc2c2OC(=O)C=C(c2c1)CC)CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6194 kcal/mol

Physical Properties
Molecular Weight: 369.848 g/mol	logS: -5.95645	SlogP: 4.71337	Reactive groups: 0

Topological Properties
Globularity: 0.0333565	Sterimol/B1: 2.60526	Sterimol/B2: 4.24077	Sterimol/B3: 5.52673
Sterimol/B4: 5.97127	Sterimol/L: 19.0931

Surface and Volume Properties
Accessible surface: 616.54	Positive charged surface: 355.652	Negative charged surface: 260.888	Volume: 346.25
Hydrophobic surface: 512.549	Hydrophilic surface: 103.991

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.