MMsINC Database Search


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

MMsINC code: MMs02187816

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

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

InChI:

InChI=1/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.73 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.53169	SlogP: 2.2257	Reactive groups: 0

Topological Properties
Globularity: 0.0142819	Sterimol/B1: 2.37527	Sterimol/B2: 2.37616	Sterimol/B3: 3.04679
Sterimol/B4: 4.83116	Sterimol/L: 15.6753

Surface and Volume Properties
Accessible surface: 439.142	Positive charged surface: 303.591	Negative charged surface: 135.551	Volume: 202.875
Hydrophobic surface: 315.893	Hydrophilic surface: 123.249

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.