MMsINC Database Search


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MMsINC code: MMs02119793

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O1CCN(CC1)c1cc2c(nc(C(O)=O)c(C(O)=O)c2C)cc1

InChI:

InChI=1/C16H16N2O5/c1-9-11-8-10(18-4-6-23-7-5-18)2-3-12(11)17-14(16(21)22)13(9)15(19)20/h2-3,8H,4-7H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.522 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -2.75795	SlogP: 1.77622	Reactive groups: 0

Topological Properties
Globularity: 0.0314431	Sterimol/B1: 2.03276	Sterimol/B2: 2.5641	Sterimol/B3: 3.60952
Sterimol/B4: 7.22996	Sterimol/L: 14.8428

Surface and Volume Properties
Accessible surface: 517.451	Positive charged surface: 342.96	Negative charged surface: 169.181	Volume: 280.125
Hydrophobic surface: 302.437	Hydrophilic surface: 215.014

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02119794
KEYORGANICS-ZINC04052847