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MMsINC code: MMs02661307

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O1N=C(CC1(O)c1ccccc1)C(C)(C)C

InChI:

InChI=1/C13H17NO2/c1-12(2,3)11-9-13(15,16-14-11)10-7-5-4-6-8-10/h4-8,15H,9H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.56 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.41419	SlogP: 2.9656	Reactive groups: 0

Topological Properties
Globularity: 0.112323	Sterimol/B1: 2.57395	Sterimol/B2: 3.4921	Sterimol/B3: 4.4156
Sterimol/B4: 4.54292	Sterimol/L: 13.4777

Surface and Volume Properties
Accessible surface: 448.18	Positive charged surface: 268.067	Negative charged surface: 180.113	Volume: 225.75
Hydrophobic surface: 327.689	Hydrophilic surface: 120.491

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.