MMsINC Database Search


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MMsINC code: MMs00620313

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O(Cc1ccccc1C#N)c1ccc(cc1OCC)C=O

InChI:

InChI=1/C17H15NO3/c1-2-20-17-9-13(11-19)7-8-16(17)21-12-15-6-4-3-5-14(15)10-18/h3-9,11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0404 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.93779	SlogP: 3.61488	Reactive groups: 1

Topological Properties
Globularity: 0.0109856	Sterimol/B1: 2.07557	Sterimol/B2: 2.37707	Sterimol/B3: 2.37921
Sterimol/B4: 9.14236	Sterimol/L: 14.7161

Surface and Volume Properties
Accessible surface: 540.275	Positive charged surface: 319.808	Negative charged surface: 220.467	Volume: 278
Hydrophobic surface: 378.903	Hydrophilic surface: 161.372

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.