MMsINC Database Search


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MMsINC code: MMs00062855

Type: Neutral
Formula: C₁₅H₁₀N₂O₇

SMILES:

OC(=O)c1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H10N2O7/c18-13(16-9-3-1-8(2-4-9)14(19)20)11-6-5-10(17(23)24)7-12(11)15(21)22/h1-7H,(H,16,18)(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3429 kcal/mol

Physical Properties
Molecular Weight: 330.252 g/mol	logS: -4.0839	SlogP: 2.2435	Reactive groups: 0

Topological Properties
Globularity: 0.0566718	Sterimol/B1: 2.46233	Sterimol/B2: 3.52506	Sterimol/B3: 4.76159
Sterimol/B4: 6.0066	Sterimol/L: 17.4353

Surface and Volume Properties
Accessible surface: 529.801	Positive charged surface: 253.943	Negative charged surface: 275.858	Volume: 269.75
Hydrophobic surface: 239.563	Hydrophilic surface: 290.238

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00062856
ASINEX-ZINC00041685