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MMsINC code: MMs00345316

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O1N=C(CC1C(=O)NCCC)c1ccccc1O

InChI:

InChI=1/C13H16N2O3/c1-2-7-14-13(17)12-8-10(15-18-12)9-5-3-4-6-11(9)16/h3-6,12,16H,2,7-8H2,1H3,(H,14,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.091 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -2.2877	SlogP: 1.4114	Reactive groups: 0

Topological Properties
Globularity: 0.0236725	Sterimol/B1: 2.55536	Sterimol/B2: 3.40977	Sterimol/B3: 3.78971
Sterimol/B4: 5.13142	Sterimol/L: 16.1422

Surface and Volume Properties
Accessible surface: 489.15	Positive charged surface: 318.028	Negative charged surface: 171.122	Volume: 238
Hydrophobic surface: 335.158	Hydrophilic surface: 153.992

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: no related molecules available.