MMsINC Database Search


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

MMsINC code: MMs00066474

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O1c2cc(N(CC)CC)ccc2C=CC1=O

InChI:

InChI=1/C13H15NO2/c1-3-14(4-2)11-7-5-10-6-8-13(15)16-12(10)9-11/h5-9H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8506 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -3.35283	SlogP: 2.465	Reactive groups: 0

Topological Properties
Globularity: 0.0707537	Sterimol/B1: 2.22697	Sterimol/B2: 2.41722	Sterimol/B3: 3.90397
Sterimol/B4: 6.53743	Sterimol/L: 12.4433

Surface and Volume Properties
Accessible surface: 428.711	Positive charged surface: 265.46	Negative charged surface: 163.25	Volume: 220.5
Hydrophobic surface: 305.015	Hydrophilic surface: 123.696

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.