MMsINC Database Search


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MMsINC code: MMs03654451

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

o1c(ccc1\C=C\C(=O)NCCOC)C

InChI:

InChI=1/C11H15NO3/c1-9-3-4-10(15-9)5-6-11(13)12-7-8-14-2/h3-6H,7-8H2,1-2H3,(H,12,13)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6247 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -2.24443	SlogP: 1.36382	Reactive groups: 0

Topological Properties
Globularity: 0.0192602	Sterimol/B1: 2.10564	Sterimol/B2: 2.64606	Sterimol/B3: 3.08372
Sterimol/B4: 6.35578	Sterimol/L: 15.4117

Surface and Volume Properties
Accessible surface: 475.661	Positive charged surface: 331.485	Negative charged surface: 144.176	Volume: 210.625
Hydrophobic surface: 412.633	Hydrophilic surface: 63.028

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.