MMsINC Database Search


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

MMsINC code: MMs02368567

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

[O-][n+]1ccc(cc1)CCc1ccccc1

InChI:

InChI=1/C13H13NO/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0905 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -2.95133	SlogP: 2.10514	Reactive groups: 0

Topological Properties
Globularity: 0.0279001	Sterimol/B1: 2.57933	Sterimol/B2: 2.85882	Sterimol/B3: 3.62247
Sterimol/B4: 3.62258	Sterimol/L: 14.8779

Surface and Volume Properties
Accessible surface: 428.727	Positive charged surface: 212.252	Negative charged surface: 216.474	Volume: 207.25
Hydrophobic surface: 385.777	Hydrophilic surface: 42.95

Pharmacophoric Properties
Hydrogen bond donors: 0	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.