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MMsINC code: MMs02253254

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

Oc1ccc(cc1)CC(N)C(=O)CCC

InChI:

InChI=1/C12H17NO2/c1-2-3-12(15)11(13)8-9-4-6-10(14)7-5-9/h4-7,11,14H,2-3,8,13H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4535 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.80502	SlogP: 1.63117	Reactive groups: 1

Topological Properties
Globularity: 0.0414226	Sterimol/B1: 2.83635	Sterimol/B2: 3.08007	Sterimol/B3: 3.13537
Sterimol/B4: 5.03168	Sterimol/L: 15.167

Surface and Volume Properties
Accessible surface: 446.491	Positive charged surface: 293.139	Negative charged surface: 153.352	Volume: 214.5
Hydrophobic surface: 301.633	Hydrophilic surface: 144.858

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02253255
NCID-ZINC01600052