MMsINC Database Search


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MMsINC code: MMs03801344

Type: Neutral
Formula: C₁₅H₇NO₈

SMILES:

O1c2c(cc([N+](=O)[O-])cc2C(O)=O)C(=O)c2cc(ccc12)C(O)=O

InChI:

InChI=1/C15H7NO8/c17-12-8-3-6(14(18)19)1-2-11(8)24-13-9(12)4-7(16(22)23)5-10(13)15(20)21/h1-5H,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2864 kcal/mol

Physical Properties
Molecular Weight: 329.22 g/mol	logS: -4.73567	SlogP: 2.3279	Reactive groups: 0

Topological Properties
Globularity: 0.00430356	Sterimol/B1: 2.22632	Sterimol/B2: 2.4173	Sterimol/B3: 4.08273
Sterimol/B4: 6.28354	Sterimol/L: 15.897

Surface and Volume Properties
Accessible surface: 493.082	Positive charged surface: 226.757	Negative charged surface: 266.325	Volume: 254.625
Hydrophobic surface: 191.199	Hydrophilic surface: 301.883

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03801345
PUBCHEM-ZINC06567357