MMsINC Database Search


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

MMsINC code: MMs03130328

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

O=[N+]([O-])c1cc2c(-c3c(cccc3)C2CC)cc1

InChI:

InChI=1/C15H13NO2/c1-2-11-12-5-3-4-6-13(12)14-8-7-10(16(17)18)9-15(11)14/h3-9,11H,2H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3612 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -6.10281	SlogP: 4.1171	Reactive groups: 0

Topological Properties
Globularity: 0.0412959	Sterimol/B1: 2.34555	Sterimol/B2: 2.7403	Sterimol/B3: 3.27582
Sterimol/B4: 7.75253	Sterimol/L: 13.3745

Surface and Volume Properties
Accessible surface: 445.57	Positive charged surface: 210.472	Negative charged surface: 224.562	Volume: 230.5
Hydrophobic surface: 343.107	Hydrophilic surface: 102.463

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.