MMsINC Database Search


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

MMsINC code: MMs01511383

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1cc(C)c(OC(C(=O)Nc2cc(cc(c2)C)C)C)cc1

InChI:

InChI=1/C18H20ClNO2/c1-11-7-12(2)9-16(8-11)20-18(21)14(4)22-17-6-5-15(19)10-13(17)3/h5-10,14H,1-4H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0628 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -5.6015	SlogP: 4.67126	Reactive groups: 0

Topological Properties
Globularity: 0.0453272	Sterimol/B1: 2.80475	Sterimol/B2: 3.46511	Sterimol/B3: 3.87893
Sterimol/B4: 6.50872	Sterimol/L: 18.008

Surface and Volume Properties
Accessible surface: 597.019	Positive charged surface: 324.575	Negative charged surface: 272.444	Volume: 310.375
Hydrophobic surface: 541.223	Hydrophilic surface: 55.796

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.