MMsINC Database Search


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MMsINC code: MMs03451091

Type: Neutral
Formula: C₁₈H₁₂N₂O₅

SMILES:

Oc1c2nc(ccc2ccc1C(O)=O)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H12N2O5/c21-17-15(18(22)23)10-5-12-4-7-13(19-16(12)17)6-1-11-2-8-14(9-3-11)20(24)25/h1-10,21H,(H,22,23)/b6-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.373 kcal/mol

Physical Properties
Molecular Weight: 336.303 g/mol	logS: -4.7713	SlogP: 3.7172	Reactive groups: 0

Topological Properties
Globularity: 0.00095059	Sterimol/B1: 2.10781	Sterimol/B2: 2.15574	Sterimol/B3: 3.3629
Sterimol/B4: 6.64386	Sterimol/L: 18.4925

Surface and Volume Properties
Accessible surface: 566.167	Positive charged surface: 265.931	Negative charged surface: 294.7	Volume: 292.75
Hydrophobic surface: 336.486	Hydrophilic surface: 229.681

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03451092
PUBCHEM-ZINC05933153