MMsINC Database Search


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

MMsINC code: MMs02819418

Type: Neutral
Formula: C₁₈H₁₈ClNO₂

SMILES:

Clc1ccc(OCc2n(c3c(cccc3)c2COC)C)cc1

InChI:

InChI=1/C18H18ClNO2/c1-20-17-6-4-3-5-15(17)16(11-21-2)18(20)12-22-14-9-7-13(19)8-10-14/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3506 kcal/mol

Physical Properties
Molecular Weight: 315.8 g/mol	logS: -4.39048	SlogP: 5.4491	Reactive groups: 0

Topological Properties
Globularity: 0.0886824	Sterimol/B1: 2.0635	Sterimol/B2: 2.35814	Sterimol/B3: 4.90378
Sterimol/B4: 9.0161	Sterimol/L: 16.9996

Surface and Volume Properties
Accessible surface: 576.102	Positive charged surface: 343.224	Negative charged surface: 227.593	Volume: 304.375
Hydrophobic surface: 549.753	Hydrophilic surface: 26.349

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.