MMsINC Database Search


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MMsINC code: MMs00591681

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O=C(C)c1cc(NC(=O)C=C(C)C)ccc1

InChI:

InChI=1/C13H15NO2/c1-9(2)7-13(16)14-12-6-4-5-11(8-12)10(3)15/h4-8H,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3534 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -3.05627	SlogP: 2.7939	Reactive groups: 0

Topological Properties
Globularity: 0.0419267	Sterimol/B1: 2.18214	Sterimol/B2: 2.84007	Sterimol/B3: 3.86277
Sterimol/B4: 6.08001	Sterimol/L: 14.1209

Surface and Volume Properties
Accessible surface: 457.798	Positive charged surface: 271.723	Negative charged surface: 186.075	Volume: 222.75
Hydrophobic surface: 377.216	Hydrophilic surface: 80.582

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.