MMsINC Database Search


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

MMsINC code: MMs02791588

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

O=C(NO)c1cc(ccc1)-c1cc(ccc1)CC

InChI:

InChI=1/C15H15NO2/c1-2-11-5-3-6-12(9-11)13-7-4-8-14(10-13)15(17)16-18/h3-10,18H,2H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1662 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -4.85591	SlogP: 3.03497	Reactive groups: 0

Topological Properties
Globularity: 0.020109	Sterimol/B1: 2.05032	Sterimol/B2: 3.44078	Sterimol/B3: 3.80214
Sterimol/B4: 5.93731	Sterimol/L: 15.9908

Surface and Volume Properties
Accessible surface: 477.621	Positive charged surface: 252.752	Negative charged surface: 214.512	Volume: 241.625
Hydrophobic surface: 331.787	Hydrophilic surface: 145.834

Pharmacophoric Properties
Hydrogen bond donors: 2	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.