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MMsINC code: MMs02184865

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

O=C(\C(=C/NCc1ccccc1)\C)CC

InChI:

InChI=1/C13H17NO/c1-3-13(15)11(2)9-14-10-12-7-5-4-6-8-12/h4-9,14H,3,10H2,1-2H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9414 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -1.95538	SlogP: 2.9255	Reactive groups: 1

Topological Properties
Globularity: 0.0667938	Sterimol/B1: 3.29487	Sterimol/B2: 3.61886	Sterimol/B3: 3.61926
Sterimol/B4: 3.71266	Sterimol/L: 15.6596

Surface and Volume Properties
Accessible surface: 466.691	Positive charged surface: 288.34	Negative charged surface: 178.351	Volume: 223.625
Hydrophobic surface: 403.615	Hydrophilic surface: 63.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules

MMs02184866
MDPI-ZINC04262724