MMsINC Database Search


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

MMsINC code: MMs00608527

Type: Neutral
Formula: C₁₈H₁₆ClNO₂

SMILES:

Clc1ccc(OCCn2cc(c3c2cccc3)C=O)cc1C

InChI:

InChI=1/C18H16ClNO2/c1-13-10-15(6-7-17(13)19)22-9-8-20-11-14(12-21)16-4-2-3-5-18(16)20/h2-7,10-12H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8418 kcal/mol

Physical Properties
Molecular Weight: 313.784 g/mol	logS: -4.31438	SlogP: 4.76102	Reactive groups: 1

Topological Properties
Globularity: 0.0815214	Sterimol/B1: 3.07282	Sterimol/B2: 5.07075	Sterimol/B3: 5.09943
Sterimol/B4: 5.45323	Sterimol/L: 16.0148

Surface and Volume Properties
Accessible surface: 562.751	Positive charged surface: 296.12	Negative charged surface: 261.266	Volume: 299.5
Hydrophobic surface: 480.988	Hydrophilic surface: 81.763

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.