MMsINC Database Search


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MMsINC code: MMs00368988

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O1CCN(CC1)CC(O)COc1ccccc1

InChI:

InChI=1/C13H19NO3/c15-12(10-14-6-8-16-9-7-14)11-17-13-4-2-1-3-5-13/h1-5,12,15H,6-11H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8246 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -1.42209	SlogP: 0.7585	Reactive groups: 0

Topological Properties
Globularity: 0.0455735	Sterimol/B1: 2.96643	Sterimol/B2: 3.42032	Sterimol/B3: 3.98847
Sterimol/B4: 4.10671	Sterimol/L: 15.904

Surface and Volume Properties
Accessible surface: 489.871	Positive charged surface: 359.242	Negative charged surface: 130.628	Volume: 239.125
Hydrophobic surface: 425.339	Hydrophilic surface: 64.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00368989
ASINEX-ZINC04744804