MMsINC Database Search


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MMsINC code: MMs03654444

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

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

InChI:

InChI=1/C11H13NO2/c1-3-8-12-11(13)7-6-10-5-4-9(2)14-10/h3-7H,1,8H2,2H3,(H,12,13)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.19873 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -2.59802	SlogP: 1.90342	Reactive groups: 0

Topological Properties
Globularity: 0.0173942	Sterimol/B1: 2.25842	Sterimol/B2: 2.65706	Sterimol/B3: 2.78232
Sterimol/B4: 5.95792	Sterimol/L: 15.1529

Surface and Volume Properties
Accessible surface: 448.743	Positive charged surface: 260.905	Negative charged surface: 187.838	Volume: 197.375
Hydrophobic surface: 331.865	Hydrophilic surface: 116.878

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: no related molecules available.