MMsINC Database Search


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MMsINC code: MMs03251427

Type: Neutral
Formula: C₁₆H₁₄N₂O₅

SMILES:

O1c2c(ccc(NC(=O)C3N(C=O)C(=O)CC3)c2)C(=CC1=O)C

InChI:

InChI=1/C16H14N2O5/c1-9-6-15(21)23-13-7-10(2-3-11(9)13)17-16(22)12-4-5-14(20)18(12)8-19/h2-3,6-8,12H,4-5H2,1H3,(H,17,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2804 kcal/mol

Physical Properties
Molecular Weight: 314.297 g/mol	logS: -3.88619	SlogP: 1.0948	Reactive groups: 0

Topological Properties
Globularity: 0.068471	Sterimol/B1: 3.39201	Sterimol/B2: 3.76147	Sterimol/B3: 4.09109
Sterimol/B4: 6.14023	Sterimol/L: 15.832

Surface and Volume Properties
Accessible surface: 529.025	Positive charged surface: 303.631	Negative charged surface: 225.394	Volume: 273.5
Hydrophobic surface: 335.008	Hydrophilic surface: 194.017

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.