MMsINC Database Search


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MMsINC code: MMs00465777

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O1C(N(CC1=O)C(OCc1ccccc1)=O)c1ccccc1

InChI:

InChI=1/C17H15NO4/c19-15-11-18(16(22-15)14-9-5-2-6-10-14)17(20)21-12-13-7-3-1-4-8-13/h1-10,16H,11-12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0873 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.70748	SlogP: 3.2427	Reactive groups: 0

Topological Properties
Globularity: 0.0956861	Sterimol/B1: 3.33286	Sterimol/B2: 4.09391	Sterimol/B3: 4.20247
Sterimol/B4: 5.95635	Sterimol/L: 15.814

Surface and Volume Properties
Accessible surface: 547.06	Positive charged surface: 308.082	Negative charged surface: 238.978	Volume: 279.375
Hydrophobic surface: 438.825	Hydrophilic surface: 108.235

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.