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PUBCHEM-ZINC05792829

MMsINC code: MMs03388146

Type: Neutral
Formula: C₁₁H₁₆FN

SMILES:

Fc1ccc(cc1)CNCCCC

InChI:

InChI=1/C11H16FN/c1-2-3-8-13-9-10-4-6-11(12)7-5-10/h4-7,13H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1649 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 181.254 g/mol	logS: -2.46456	SlogP: 2.9818	Reactive groups: 0

Topological Properties
Globularity: 0.0709129	Sterimol/B1: 2.14821	Sterimol/B2: 3.60612	Sterimol/B3: 3.68114
Sterimol/B4: 4.13289	Sterimol/L: 14.9273

Surface and Volume Properties
Accessible surface: 426.668	Positive charged surface: 285.566	Negative charged surface: 141.102	Volume: 196
Hydrophobic surface: 382.722	Hydrophilic surface: 43.946

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

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Ions/Tautomers related molecules

MMs03388147
PUBCHEM-ZINC05792829