MMsINC Database Search


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MMsINC code: MMs02222917

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O1CC1CN(CC1OC1)c1ccccc1C

InChI:

InChI=1/C13H17NO2/c1-10-4-2-3-5-13(10)14(6-11-8-15-11)7-12-9-16-12/h2-5,11-12H,6-9H2,1H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.262 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.05572	SlogP: 1.59902	Reactive groups: 1

Topological Properties
Globularity: 0.347716	Sterimol/B1: 2.13533	Sterimol/B2: 3.73628	Sterimol/B3: 6.52731
Sterimol/B4: 6.54831	Sterimol/L: 12.0452

Surface and Volume Properties
Accessible surface: 446.914	Positive charged surface: 256.348	Negative charged surface: 190.566	Volume: 230.75
Hydrophobic surface: 399.685	Hydrophilic surface: 47.229

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.