MMsINC Database Search


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MMsINC code: MMs02170747

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O1CCc2cc(ccc12)/C(=N/OC(=O)c1ccccc1)/C

InChI:

InChI=1/C17H15NO3/c1-12(14-7-8-16-15(11-14)9-10-20-16)18-21-17(19)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.989 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -4.22263	SlogP: 3.20247	Reactive groups: 0

Topological Properties
Globularity: 0.0324619	Sterimol/B1: 2.29893	Sterimol/B2: 3.00334	Sterimol/B3: 3.36366
Sterimol/B4: 8.1239	Sterimol/L: 15.0374

Surface and Volume Properties
Accessible surface: 520.866	Positive charged surface: 315.86	Negative charged surface: 205.005	Volume: 272.375
Hydrophobic surface: 451.796	Hydrophilic surface: 69.07

Pharmacophoric Properties
Hydrogen bond donors: 0	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.