MMsINC Database Search


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MMsINC code: MMs00135027

Type: Neutral
Formula: C₁₉H₁₅NO₃

SMILES:

O1CCOc2c1cc(NC(=O)c1c3c(ccc1)cccc3)cc2

InChI:

InChI=1/C19H15NO3/c21-19(16-7-3-5-13-4-1-2-6-15(13)16)20-14-8-9-17-18(12-14)23-11-10-22-17/h1-9,12H,10-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.055 kcal/mol

Physical Properties
Molecular Weight: 305.333 g/mol	logS: -5.48235	SlogP: 3.8633	Reactive groups: 0

Topological Properties
Globularity: 0.0195711	Sterimol/B1: 2.63941	Sterimol/B2: 2.80135	Sterimol/B3: 3.11765
Sterimol/B4: 7.10395	Sterimol/L: 16.5958

Surface and Volume Properties
Accessible surface: 535.467	Positive charged surface: 324.251	Negative charged surface: 200.835	Volume: 288.125
Hydrophobic surface: 486.99	Hydrophilic surface: 48.477

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.