MMsINC Database Search


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MMsINC code: MMs01870477

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(=O)c1ncc(cc1)CCCCC

InChI:

InChI=1/C11H15NO2/c1-2-3-4-5-9-6-7-10(11(13)14)12-8-9/h6-8H,2-5H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2265 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.47041	SlogP: 2.51247	Reactive groups: 0

Topological Properties
Globularity: 0.0569435	Sterimol/B1: 2.65751	Sterimol/B2: 3.3345	Sterimol/B3: 3.73994
Sterimol/B4: 3.85728	Sterimol/L: 15.1837

Surface and Volume Properties
Accessible surface: 431.162	Positive charged surface: 295.171	Negative charged surface: 135.991	Volume: 199.625
Hydrophobic surface: 287.696	Hydrophilic surface: 143.466

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01870478
IBS-ZINC03099891