MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03537100

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O(C)c1cc(ccc1OC)\C=C/C(=O)NCC=C

InChI:

InChI=1/C14H17NO3/c1-4-9-15-14(16)8-6-11-5-7-12(17-2)13(10-11)18-3/h4-8,10H,1,9H2,2-3H3,(H,15,16)/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.722 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.63382	SlogP: 2.0192	Reactive groups: 0

Topological Properties
Globularity: 0.0654728	Sterimol/B1: 2.24356	Sterimol/B2: 3.09784	Sterimol/B3: 3.43185
Sterimol/B4: 8.05486	Sterimol/L: 15.469

Surface and Volume Properties
Accessible surface: 512.241	Positive charged surface: 370.863	Negative charged surface: 141.378	Volume: 251.375
Hydrophobic surface: 401.031	Hydrophilic surface: 111.21

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

Ions/Tautomers related molecules: no related molecules available.