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APOLLO-ZINC01237308

MMsINC code: MMs00049088

Type: Neutral
Formula: C₁₀H₁₃N

SMILES:

N1CC(CC1)c1ccccc1

InChI:

InChI=1/C10H13N/c1-2-4-9(5-3-1)10-6-7-11-8-10/h1-5,10-11H,6-8H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3423 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 147.221 g/mol	logS: -1.41202	SlogP: 1.7635	Reactive groups: 0

Topological Properties
Globularity: 0.150414	Sterimol/B1: 3.36704	Sterimol/B2: 3.4839	Sterimol/B3: 3.68794
Sterimol/B4: 4.27807	Sterimol/L: 11.0319

Surface and Volume Properties
Accessible surface: 352.259	Positive charged surface: 247.665	Negative charged surface: 104.594	Volume: 164.125
Hydrophobic surface: 318.33	Hydrophilic surface: 33.929

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules

MMs00049089
APOLLO-ZINC01237308