MMsINC Database Search


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MMsINC code: MMs02284091

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0734 kcal/mol

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

Topological Properties
Globularity: 0.47445	Sterimol/B1: 2.46895	Sterimol/B2: 3.10985	Sterimol/B3: 6.34728
Sterimol/B4: 6.4327	Sterimol/L: 10.9094

Surface and Volume Properties
Accessible surface: 464.351	Positive charged surface: 251.338	Negative charged surface: 213.013	Volume: 271.25
Hydrophobic surface: 330.119	Hydrophilic surface: 134.232

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.