MMsINC Database Search


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MMsINC code: MMs02415008

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O(C\C=C/C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C12H15NO2/c1-3-4-9-15-12-7-5-11(6-8-12)13-10(2)14/h3-8H,9H2,1-2H3,(H,13,14)/b4-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4108 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.47134	SlogP: 2.5999	Reactive groups: 0

Topological Properties
Globularity: 0.0249389	Sterimol/B1: 2.3053	Sterimol/B2: 2.49496	Sterimol/B3: 3.58033
Sterimol/B4: 5.13083	Sterimol/L: 15.614

Surface and Volume Properties
Accessible surface: 455.937	Positive charged surface: 282.137	Negative charged surface: 173.799	Volume: 213
Hydrophobic surface: 360.358	Hydrophilic surface: 95.579

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.