MMsINC Database Search


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

MMsINC code: MMs00005205

Type: Neutral
Formula: C₁₈H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)Cc1c2cc(OC)c(OC)cc2cnc1

InChI:

InChI=1/C18H16ClNO2/c1-21-17-8-14-11-20-10-13(16(14)9-18(17)22-2)7-12-3-5-15(19)6-4-12/h3-6,8-11H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.485 kcal/mol

Physical Properties
Molecular Weight: 313.784 g/mol	logS: -4.6426	SlogP: 4.49617	Reactive groups: 0

Topological Properties
Globularity: 0.145444	Sterimol/B1: 3.84205	Sterimol/B2: 4.73716	Sterimol/B3: 5.5625
Sterimol/B4: 5.58121	Sterimol/L: 14.6583

Surface and Volume Properties
Accessible surface: 533.426	Positive charged surface: 343.747	Negative charged surface: 179.325	Volume: 296.5
Hydrophobic surface: 500.567	Hydrophilic surface: 32.859

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.