MMsINC Database Search


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MMsINC code: MMs01362206

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

OC(CNC1CCCC1)c1ccccc1

InChI:

InChI=1/C13H19NO/c15-13(11-6-2-1-3-7-11)10-14-12-8-4-5-9-12/h1-3,6-7,12-15H,4-5,8-10H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2031 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -1.87876	SlogP: 2.3477	Reactive groups: 0

Topological Properties
Globularity: 0.0736973	Sterimol/B1: 2.49599	Sterimol/B2: 3.56629	Sterimol/B3: 3.99126
Sterimol/B4: 4.74393	Sterimol/L: 14.3032

Surface and Volume Properties
Accessible surface: 455.842	Positive charged surface: 308.19	Negative charged surface: 147.652	Volume: 224.375
Hydrophobic surface: 405.754	Hydrophilic surface: 50.088

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs01362207
ENAMINE-ZINC03307909