MMsINC Database Search


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MMsINC code: MMs00486127

Type: Ionized
Formula: C₁₈H₁₅N₂O₄-

SMILES:

O(C)c1cc2c(nc(cc2Nc2cc(C(=O)[O-])c(O)cc2)C)cc1

InChI:

InChI=1/C18H16N2O4/c1-10-7-16(13-9-12(24-2)4-5-15(13)19-10)20-11-3-6-17(21)14(8-11)18(22)23/h3-9,21H,1-2H3,(H,19,20)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7144 kcal/mol

Physical Properties
Molecular Weight: 323.328 g/mol	logS: -3.82541	SlogP: 2.36452	Reactive groups: 0

Topological Properties
Globularity: 0.0650393	Sterimol/B1: 2.22743	Sterimol/B2: 2.96705	Sterimol/B3: 4.62111
Sterimol/B4: 9.25837	Sterimol/L: 15.4448

Surface and Volume Properties
Accessible surface: 562.879	Positive charged surface: 329.043	Negative charged surface: 228.545	Volume: 297
Hydrophobic surface: 412.65	Hydrophilic surface: 150.229

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00486126
CHEMBLOCK-ZINC00033224