MMsINC Database Search


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

MMsINC code: MMs01737106

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

Oc1ccccc1C1=NC2(O)C(CC1)CCC2

InChI:

InChI=1/C14H17NO2/c16-13-6-2-1-5-11(13)12-8-7-10-4-3-9-14(10,17)15-12/h1-2,5-6,10,16-17H,3-4,7-9H2/t10-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.133 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -2.33904	SlogP: 2.4638	Reactive groups: 0

Topological Properties
Globularity: 0.0710085	Sterimol/B1: 2.87542	Sterimol/B2: 3.4114	Sterimol/B3: 3.87659
Sterimol/B4: 4.9624	Sterimol/L: 13.4551

Surface and Volume Properties
Accessible surface: 442.929	Positive charged surface: 310.535	Negative charged surface: 132.395	Volume: 228.75
Hydrophobic surface: 369.137	Hydrophilic surface: 73.792

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.