MMsINC Database Search


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

MMsINC code: MMs00495395

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

Oc1ccccc1CC1N2CCC(CC2)C1=O

InChI:

InChI=1/C14H17NO2/c16-13-4-2-1-3-11(13)9-12-14(17)10-5-7-15(12)8-6-10/h1-4,10,12,16H,5-9H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2852 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -1.7449	SlogP: 1.59797	Reactive groups: 0

Topological Properties
Globularity: 0.171229	Sterimol/B1: 2.53315	Sterimol/B2: 3.59779	Sterimol/B3: 3.74009
Sterimol/B4: 5.78521	Sterimol/L: 12.0715

Surface and Volume Properties
Accessible surface: 429.938	Positive charged surface: 284.484	Negative charged surface: 145.453	Volume: 228
Hydrophobic surface: 355.001	Hydrophilic surface: 74.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00495396
CHEMBLOCK-ZINC00086166