MMsINC Database Search


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

MMsINC code: MMs02224613

Type: Ionized
Formula: C₂₀H₂₃ClNO₃+

SMILES:

ClCC[NH+]1C2C=3C4(C(Oc5c4c(C2)ccc5OC)C(OC)=CC=3)CC1

InChI:

InChI=1/C20H22ClNO3/c1-23-15-5-3-12-11-14-13-4-6-16(24-2)19-20(13,17(12)18(15)25-19)7-9-22(14)10-8-21/h3-6,14,19H,7-11H2,1-2H3/p+1/t14-,19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.54 kcal/mol

Physical Properties
Molecular Weight: 360.861 g/mol	logS: -3.84837	SlogP: 1.61637	Reactive groups: 1

Topological Properties
Globularity: 0.167913	Sterimol/B1: 2.84046	Sterimol/B2: 3.04081	Sterimol/B3: 4.77164
Sterimol/B4: 9.60559	Sterimol/L: 15.7084

Surface and Volume Properties
Accessible surface: 588.27	Positive charged surface: 417.046	Negative charged surface: 171.224	Volume: 339
Hydrophobic surface: 469.281	Hydrophilic surface: 118.989

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

Parent related molecule:

MMs02224612
NCID-ZINC01562691