MMsINC Database Search


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MMsINC code: MMs00477766

Type: Neutral
Formula: C₁₆H₁₁NO₃

SMILES:

OC1(C)C(=O)c2c3n(c4c(c3ccc2)cccc4)C1=O

InChI:

InChI=1/C16H11NO3/c1-16(20)14(18)11-7-4-6-10-9-5-2-3-8-12(9)17(13(10)11)15(16)19/h2-8,20H,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0312 kcal/mol

Physical Properties
Molecular Weight: 265.268 g/mol	logS: -4.3812	SlogP: 2.382	Reactive groups: 0

Topological Properties
Globularity: 0.0671512	Sterimol/B1: 2.07512	Sterimol/B2: 3.13562	Sterimol/B3: 4.17521
Sterimol/B4: 7.2842	Sterimol/L: 12.1557

Surface and Volume Properties
Accessible surface: 442.598	Positive charged surface: 212.459	Negative charged surface: 218.649	Volume: 240.375
Hydrophobic surface: 324.561	Hydrophilic surface: 118.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.