MMsINC Database Search


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

MMsINC code: MMs02323595

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O=C(Cc1[n+]([O-])c(ccc1)C)c1ccccc1

InChI:

InChI=1/C14H13NO2/c1-11-6-5-9-13(15(11)17)10-14(16)12-7-3-2-4-8-12/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9151 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.06062	SlogP: 2.05379	Reactive groups: 0

Topological Properties
Globularity: 0.09471	Sterimol/B1: 2.30281	Sterimol/B2: 3.55242	Sterimol/B3: 3.84103
Sterimol/B4: 6.07287	Sterimol/L: 14.2149

Surface and Volume Properties
Accessible surface: 448.907	Positive charged surface: 236.863	Negative charged surface: 212.044	Volume: 225.75
Hydrophobic surface: 397.167	Hydrophilic surface: 51.74

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.