MMsINC Database Search


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

MMsINC code: MMs01338888

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

O(C(=O)c1ncccc1)Cc1ccccc1

InChI:

InChI=1/C13H11NO2/c15-13(12-8-4-5-9-14-12)16-10-11-6-2-1-3-7-11/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4764 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.42929	SlogP: 2.705	Reactive groups: 0

Topological Properties
Globularity: 0.07387	Sterimol/B1: 3.41331	Sterimol/B2: 3.61717	Sterimol/B3: 3.61848
Sterimol/B4: 5.02679	Sterimol/L: 14.4008

Surface and Volume Properties
Accessible surface: 448.031	Positive charged surface: 262.283	Negative charged surface: 185.748	Volume: 211.25
Hydrophobic surface: 382.702	Hydrophilic surface: 65.329

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.