MMsINC Database Search


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MMsINC code: MMs01067624

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

O=C(CCCC(=O)NCC=C)c1ccccc1

InChI:

InChI=1/C14H17NO2/c1-2-11-15-14(17)10-6-9-13(16)12-7-4-3-5-8-12/h2-5,7-8H,1,6,9-11H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0809 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -2.3242	SlogP: 2.3418	Reactive groups: 0

Topological Properties
Globularity: 0.015205	Sterimol/B1: 2.24805	Sterimol/B2: 3.25066	Sterimol/B3: 3.69723
Sterimol/B4: 4.13922	Sterimol/L: 18.2739

Surface and Volume Properties
Accessible surface: 506.83	Positive charged surface: 314.863	Negative charged surface: 191.967	Volume: 242
Hydrophobic surface: 365.035	Hydrophilic surface: 141.795

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.