MMsINC Database Search


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MMsINC code: MMs00729625

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O(CC(=O)c1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C16H13NO2/c18-16(11-19-12-6-2-1-3-7-12)14-10-17-15-9-5-4-8-13(14)15/h1-10,17H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6879 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -3.82441	SlogP: 3.4296	Reactive groups: 0

Topological Properties
Globularity: 0.00293831	Sterimol/B1: 2.37022	Sterimol/B2: 2.37987	Sterimol/B3: 3.93941
Sterimol/B4: 4.34842	Sterimol/L: 16.6985

Surface and Volume Properties
Accessible surface: 490.951	Positive charged surface: 257.28	Negative charged surface: 227.561	Volume: 247.75
Hydrophobic surface: 403.945	Hydrophilic surface: 87.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.