MMsINC Database Search


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MMsINC code: MMs02240049

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

OCC(NC(=O)\C=C\c1ccccc1)CC

InChI:

InChI=1/C13H17NO2/c1-2-12(10-15)14-13(16)9-8-11-6-4-3-5-7-11/h3-9,12,15H,2,10H2,1H3,(H,14,16)/b9-8+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5201 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.36327	SlogP: 1.5869	Reactive groups: 0

Topological Properties
Globularity: 0.0442827	Sterimol/B1: 2.09871	Sterimol/B2: 2.3455	Sterimol/B3: 3.92155
Sterimol/B4: 6.16184	Sterimol/L: 14.6519

Surface and Volume Properties
Accessible surface: 465.857	Positive charged surface: 302.435	Negative charged surface: 163.422	Volume: 229
Hydrophobic surface: 367.979	Hydrophilic surface: 97.878

Pharmacophoric Properties
Hydrogen bond donors: 2	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.