MMsINC Database Search


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MMsINC code: MMs01120349

Type: Neutral
Formula: C₉H₁₃NO₂

SMILES:

O(CC)c1ccc(OCC)nc1

InChI:

InChI=1/C9H13NO2/c1-3-11-8-5-6-9(10-7-8)12-4-2/h5-7H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9301 kcal/mol

Physical Properties
Molecular Weight: 167.208 g/mol	logS: -1.19318	SlogP: 1.879	Reactive groups: 0

Topological Properties
Globularity: 0.0214775	Sterimol/B1: 2.37451	Sterimol/B2: 2.37604	Sterimol/B3: 2.52829
Sterimol/B4: 4.76925	Sterimol/L: 13.6631

Surface and Volume Properties
Accessible surface: 401.948	Positive charged surface: 298.606	Negative charged surface: 103.342	Volume: 173.25
Hydrophobic surface: 324.861	Hydrophilic surface: 77.087

Pharmacophoric Properties
Hydrogen bond donors: 0	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.