MMsINC Database Search


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MMsINC code: MMs03177298

Type: Neutral
Formula: C₁₇H₁₁NO₆

SMILES:

O(c1cc(C(O)=O)c(O)c2c1cccc2)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H11NO6/c19-16-13-4-2-1-3-12(13)15(9-14(16)17(20)21)24-11-7-5-10(6-8-11)18(22)23/h1-9,19H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.13 kcal/mol

Physical Properties
Molecular Weight: 325.276 g/mol	logS: -5.44315	SlogP: 3.9441	Reactive groups: 0

Topological Properties
Globularity: 0.0670465	Sterimol/B1: 2.51169	Sterimol/B2: 3.61119	Sterimol/B3: 3.64828
Sterimol/B4: 8.31818	Sterimol/L: 15.3827

Surface and Volume Properties
Accessible surface: 525.15	Positive charged surface: 253.514	Negative charged surface: 261.18	Volume: 275.75
Hydrophobic surface: 318.713	Hydrophilic surface: 206.437

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

MMs03177299
PUBCHEM-ZINC04831606