MMsINC Database Search


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

MMsINC code: MMs02792313

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

O(C=O)c1ccc(cc1)-c1ccc(N)cc1

InChI:

InChI=1/C13H11NO2/c14-12-5-1-10(2-6-12)11-3-7-13(8-4-11)16-9-15/h1-9H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9269 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -3.77458	SlogP: 2.471	Reactive groups: 0

Topological Properties
Globularity: 0.000136073	Sterimol/B1: 2.10726	Sterimol/B2: 2.14776	Sterimol/B3: 2.84908
Sterimol/B4: 4.99196	Sterimol/L: 15.3497

Surface and Volume Properties
Accessible surface: 421.809	Positive charged surface: 220.246	Negative charged surface: 190.491	Volume: 205.375
Hydrophobic surface: 272.795	Hydrophilic surface: 149.014

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.