MMsINC Database Search


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MMsINC code: MMs02554090

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

o1c(ccc1\C=C\C(=O)Nc1cc(OC)ccc1)C

InChI:

InChI=1/C15H15NO3/c1-11-6-7-13(19-11)8-9-15(17)16-12-4-3-5-14(10-12)18-2/h3-10H,1-2H3,(H,16,17)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4714 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -3.97603	SlogP: 3.24852	Reactive groups: 0

Topological Properties
Globularity: 0.0152753	Sterimol/B1: 2.55451	Sterimol/B2: 3.25468	Sterimol/B3: 3.43168
Sterimol/B4: 5.25813	Sterimol/L: 17.1854

Surface and Volume Properties
Accessible surface: 520.527	Positive charged surface: 323.101	Negative charged surface: 197.426	Volume: 252.875
Hydrophobic surface: 459.584	Hydrophilic surface: 60.943

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.