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MMsINC code: MMs02331301

Type: Tautomer
Formula: C₁₃H₁₇NO₂

SMILES:

O=C(\C=C(/O)\NCCCc1ccccc1)C

InChI:

InChI=1/C13H17NO2/c1-11(15)10-13(16)14-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,10,14,16H,5,8-9H2,1H3/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1491 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -1.96319	SlogP: 2.19717	Reactive groups: 1

Topological Properties
Globularity: 0.0539737	Sterimol/B1: 2.39852	Sterimol/B2: 3.61645	Sterimol/B3: 3.62192
Sterimol/B4: 4.64792	Sterimol/L: 16.8575

Surface and Volume Properties
Accessible surface: 480.633	Positive charged surface: 307.749	Negative charged surface: 172.885	Volume: 230.625
Hydrophobic surface: 395.251	Hydrophilic surface: 85.382

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02331300
NCID-ZINC01701866