MMsINC Database Search


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MMsINC code: MMs02215027

Type: Neutral
Formula: C₁₁H₁₇NO₂

SMILES:

OCCN(CCO)c1cc(ccc1)C

InChI:

InChI=1/C11H17NO2/c1-10-3-2-4-11(9-10)12(5-7-13)6-8-14/h2-4,9,13-14H,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1966 kcal/mol

Physical Properties
Molecular Weight: 195.262 g/mol	logS: -1.38113	SlogP: 0.78602	Reactive groups: 0

Topological Properties
Globularity: 0.173309	Sterimol/B1: 3.02563	Sterimol/B2: 3.98747	Sterimol/B3: 4.0797
Sterimol/B4: 5.3332	Sterimol/L: 11.0018

Surface and Volume Properties
Accessible surface: 421.166	Positive charged surface: 317.397	Negative charged surface: 103.77	Volume: 205.625
Hydrophobic surface: 321.267	Hydrophilic surface: 99.899

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.