MMsINC Database Search


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MMsINC code: MMs02747654

Type: Neutral
Formula: C₂₁H₁₅NO₄

SMILES:

O1C2C(C=CC=C2)C(=O)C(OC(=O)c2cccnc2)=C1c1ccccc1

InChI:

InChI=1/C21H15NO4/c23-18-16-10-4-5-11-17(16)25-19(14-7-2-1-3-8-14)20(18)26-21(24)15-9-6-12-22-13-15/h1-13,16-17H/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.036 kcal/mol

Physical Properties
Molecular Weight: 345.354 g/mol	logS: -4.23977	SlogP: 3.3173	Reactive groups: 1

Topological Properties
Globularity: 0.113378	Sterimol/B1: 2.40331	Sterimol/B2: 3.25255	Sterimol/B3: 3.99037
Sterimol/B4: 8.69927	Sterimol/L: 16.004

Surface and Volume Properties
Accessible surface: 578.231	Positive charged surface: 347.017	Negative charged surface: 231.214	Volume: 324.5
Hydrophobic surface: 482.044	Hydrophilic surface: 96.187

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.