MMsINC Database Search


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MMsINC code: MMs00826510

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

O(C)c1c2nc(ccc2ccc1)\C=C\c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H17NO3/c1-23-18-5-3-4-15-11-13-17(21-19(15)18)12-8-14-6-9-16(10-7-14)20(22)24-2/h3-13H,1-2H3/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.565 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -4.80573	SlogP: 4.2004	Reactive groups: 0

Topological Properties
Globularity: 0.00317259	Sterimol/B1: 2.37225	Sterimol/B2: 2.37783	Sterimol/B3: 2.40234
Sterimol/B4: 8.41831	Sterimol/L: 19.3482

Surface and Volume Properties
Accessible surface: 601.782	Positive charged surface: 377.946	Negative charged surface: 218.301	Volume: 313.25
Hydrophobic surface: 535.718	Hydrophilic surface: 66.064

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.