MMsINC Database Search


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MMsINC code: MMs03783287

Type: Neutral
Formula: C₁₄H₇NO₆

SMILES:

O1c2c(c(ccc2)C(O)=O)C(=O)c2cc([N+](=O)[O-])ccc12

InChI:

InChI=1/C14H7NO6/c16-13-9-6-7(15(19)20)4-5-10(9)21-11-3-1-2-8(12(11)13)14(17)18/h1-6H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7603 kcal/mol

Physical Properties
Molecular Weight: 285.211 g/mol	logS: -4.76627	SlogP: 2.6297	Reactive groups: 0

Topological Properties
Globularity: 0.00941495	Sterimol/B1: 2.42151	Sterimol/B2: 2.58048	Sterimol/B3: 3.05839
Sterimol/B4: 6.53418	Sterimol/L: 13.8366

Surface and Volume Properties
Accessible surface: 447.451	Positive charged surface: 203.763	Negative charged surface: 243.688	Volume: 228.875
Hydrophobic surface: 255.3	Hydrophilic surface: 192.151

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03783288
PUBCHEM-ZINC06525320