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MMsINC code: MMs02184866

Type: Tautomer
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)=48.501 kcal/mol

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

Topological Properties
Globularity: 0.0909217	Sterimol/B1: 2.00837	Sterimol/B2: 3.65071	Sterimol/B3: 3.72704
Sterimol/B4: 6.86391	Sterimol/L: 12.687

Surface and Volume Properties
Accessible surface: 462.438	Positive charged surface: 297.682	Negative charged surface: 164.756	Volume: 221.75
Hydrophobic surface: 408.69	Hydrophilic surface: 53.748

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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Parent related molecule:

MMs02184865
MDPI-ZINC04262724