MMsINC Database Search


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MMsINC code: MMs02184114

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O(C)c1ccc(cc1)/C(=N/O)/CC1(O)c2c(NC1=O)cccc2

InChI:

InChI=1/C17H16N2O4/c1-23-12-8-6-11(7-9-12)15(19-22)10-17(21)13-4-2-3-5-14(13)18-16(17)20/h2-9,21-22H,10H2,1H3,(H,18,20)/b19-15-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.47 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.3536	SlogP: 2.415	Reactive groups: 0

Topological Properties
Globularity: 0.0601747	Sterimol/B1: 2.91348	Sterimol/B2: 2.97058	Sterimol/B3: 4.07992
Sterimol/B4: 7.08792	Sterimol/L: 16.4282

Surface and Volume Properties
Accessible surface: 533.293	Positive charged surface: 345.082	Negative charged surface: 188.211	Volume: 285.625
Hydrophobic surface: 383.882	Hydrophilic surface: 149.411

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.