MMsINC Database Search


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MMsINC code: MMs00376834

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)NCC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3322 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -2.07762	SlogP: 1.611	Reactive groups: 0

Topological Properties
Globularity: 0.0204801	Sterimol/B1: 2.6851	Sterimol/B2: 2.78978	Sterimol/B3: 3.36077
Sterimol/B4: 4.7894	Sterimol/L: 15.118

Surface and Volume Properties
Accessible surface: 426.68	Positive charged surface: 271.776	Negative charged surface: 154.905	Volume: 196.375
Hydrophobic surface: 311.761	Hydrophilic surface: 114.919

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.