MMsINC Database Search


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

MMsINC code: MMs02791831

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

O=C(NO)c1ccc(cc1)-c1cc(ccc1)CC

InChI:

InChI=1/C15H15NO2/c1-2-11-4-3-5-14(10-11)12-6-8-13(9-7-12)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)=89.9121 kcal/mol

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

Topological Properties
Globularity: 0.0191988	Sterimol/B1: 2.06381	Sterimol/B2: 2.34803	Sterimol/B3: 3.42863
Sterimol/B4: 6.60057	Sterimol/L: 15.0276

Surface and Volume Properties
Accessible surface: 490.58	Positive charged surface: 254.86	Negative charged surface: 222.745	Volume: 242.125
Hydrophobic surface: 343.056	Hydrophilic surface: 147.524

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.