MMsINC Database Search


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MMsINC code: MMs00830318

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

OCc1ccccc1CN1CCCCC1

InChI:

InChI=1/C13H19NO/c15-11-13-7-3-2-6-12(13)10-14-8-4-1-5-9-14/h2-3,6-7,15H,1,4-5,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5171 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -1.7815	SlogP: 2.6976	Reactive groups: 0

Topological Properties
Globularity: 0.16705	Sterimol/B1: 2.48599	Sterimol/B2: 3.51915	Sterimol/B3: 3.61128
Sterimol/B4: 7.01513	Sterimol/L: 11.9835

Surface and Volume Properties
Accessible surface: 426.064	Positive charged surface: 316.553	Negative charged surface: 109.511	Volume: 222
Hydrophobic surface: 366.929	Hydrophilic surface: 59.135

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00830319
CHEMDIV-ZINC00064913