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MMsINC code: MMs01360916

Type: Neutral
Formula: C₁₃H₂₁NO₂

SMILES:

O(CCCNCC(O)c1ccccc1)CC

InChI:

InChI=1/C13H21NO2/c1-2-16-10-6-9-14-11-13(15)12-7-4-3-5-8-12/h3-5,7-8,13-15H,2,6,9-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1231 kcal/mol

Physical Properties
Molecular Weight: 223.316 g/mol	logS: -1.59446	SlogP: 1.8317	Reactive groups: 0

Topological Properties
Globularity: 0.0412489	Sterimol/B1: 3.17464	Sterimol/B2: 3.5848	Sterimol/B3: 3.61671
Sterimol/B4: 3.62333	Sterimol/L: 18.2477

Surface and Volume Properties
Accessible surface: 512.75	Positive charged surface: 373.372	Negative charged surface: 139.378	Volume: 245.25
Hydrophobic surface: 424.91	Hydrophilic surface: 87.84

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs01360917
ENAMINE-ZINC03305601