MMsINC Database Search


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MMsINC code: MMs02275614

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O=C1C(C2N(CCc3c2[nH]c2c3cccc2)C1=O)C(OCC)=O

InChI:

InChI=1/C17H16N2O4/c1-2-23-17(22)12-14-13-10(7-8-19(14)16(21)15(12)20)9-5-3-4-6-11(9)18-13/h3-6,12,14,18H,2,7-8H2,1H3/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.353 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.02376	SlogP: 1.45117	Reactive groups: 0

Topological Properties
Globularity: 0.0502444	Sterimol/B1: 3.27354	Sterimol/B2: 3.69481	Sterimol/B3: 3.76532
Sterimol/B4: 7.24071	Sterimol/L: 15.8309

Surface and Volume Properties
Accessible surface: 536.696	Positive charged surface: 328.847	Negative charged surface: 201.824	Volume: 284.25
Hydrophobic surface: 382.249	Hydrophilic surface: 154.447

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.