MMsINC Database Search


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

MMsINC code: MMs03866512

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

O=Cc1c2cc(ccc2[nH]c1)-c1cc(ccc1)C

InChI:

InChI=1/C16H13NO/c1-11-3-2-4-12(7-11)13-5-6-16-15(8-13)14(10-18)9-17-16/h2-10,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1663 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -4.58119	SlogP: 3.95582	Reactive groups: 1

Topological Properties
Globularity: 0.00428004	Sterimol/B1: 2.10541	Sterimol/B2: 2.51247	Sterimol/B3: 3.68944
Sterimol/B4: 5.72426	Sterimol/L: 14.4327

Surface and Volume Properties
Accessible surface: 461.08	Positive charged surface: 231.985	Negative charged surface: 213.462	Volume: 237
Hydrophobic surface: 347.514	Hydrophilic surface: 113.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.