MMsINC Database Search


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MMsINC code: MMs00477877

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O(C)c1cc(NC(=O)C#Cc2ccccc2)ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5231 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -4.38387	SlogP: 2.69401	Reactive groups: 0

Topological Properties
Globularity: 0.014332	Sterimol/B1: 2.10915	Sterimol/B2: 2.48952	Sterimol/B3: 3.06061
Sterimol/B4: 7.40985	Sterimol/L: 18.6071

Surface and Volume Properties
Accessible surface: 562.536	Positive charged surface: 360.787	Negative charged surface: 201.749	Volume: 277.375
Hydrophobic surface: 491.175	Hydrophilic surface: 71.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.