MMsINC Database Search


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MMsINC code: MMs02284090

Type: Neutral
Formula: C₁₉H₁₃NO₃

SMILES:

O=C1NC(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C=O

InChI:

InChI=1/C19H13NO3/c21-9-19-12-7-3-1-5-10(12)14(11-6-2-4-8-13(11)19)15-16(19)18(23)20-17(15)22/h1-9,14-16H,(H,20,22,23)/t14-,15-,16-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.3 kcal/mol

Physical Properties
Molecular Weight: 303.317 g/mol	logS: -3.37199	SlogP: 1.5193	Reactive groups: 1

Topological Properties
Globularity: 0.628461	Sterimol/B1: 2.30902	Sterimol/B2: 3.54708	Sterimol/B3: 5.78368
Sterimol/B4: 7.89887	Sterimol/L: 11.1286

Surface and Volume Properties
Accessible surface: 471.159	Positive charged surface: 247.196	Negative charged surface: 223.963	Volume: 270.125
Hydrophobic surface: 314.552	Hydrophilic surface: 156.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.