MMsINC Database Search


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MMsINC code: MMs00613380

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O1c2cc(NC(=O)\C=C\c3ccc(cc3)C)ccc2OC1

InChI:

InChI=1/C17H15NO3/c1-12-2-4-13(5-3-12)6-9-17(19)18-14-7-8-15-16(10-14)21-11-20-15/h2-10H,11H2,1H3,(H,18,19)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.893 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -4.28971	SlogP: 3.37562	Reactive groups: 0

Topological Properties
Globularity: 0.0137269	Sterimol/B1: 2.79953	Sterimol/B2: 2.96276	Sterimol/B3: 4.07339
Sterimol/B4: 4.11341	Sterimol/L: 18.3697

Surface and Volume Properties
Accessible surface: 544.606	Positive charged surface: 321.093	Negative charged surface: 223.513	Volume: 270.125
Hydrophobic surface: 441.685	Hydrophilic surface: 102.921

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.