MMsINC Database Search


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

MMsINC code: MMs03759252

Type: Neutral
Formula: C₁₈H₂₂ClNO₂

SMILES:

ClN1CC2C3C(CCC2(C)C1=O)c1c(cc(OC)cc1)CC3

InChI:

InChI=1/C18H22ClNO2/c1-18-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(18)10-20(19)17(18)21/h4,6,9,14-16H,3,5,7-8,10H2,1-2H3/t14-,15+,16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.242 kcal/mol

Physical Properties
Molecular Weight: 319.832 g/mol	logS: -4.7402	SlogP: 3.75347	Reactive groups: 0

Topological Properties
Globularity: 0.194308	Sterimol/B1: 3.19736	Sterimol/B2: 3.53488	Sterimol/B3: 5.85407
Sterimol/B4: 5.86874	Sterimol/L: 14.2746

Surface and Volume Properties
Accessible surface: 508.869	Positive charged surface: 313.073	Negative charged surface: 195.797	Volume: 297.25
Hydrophobic surface: 446.286	Hydrophilic surface: 62.583

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.