MMsINC Database Search


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MMsINC code: MMs00094293

Type: Neutral
Formula: C₁₅H₉NO₇

SMILES:

OC(=O)c1ccc(cc1C(=O)c1ccc([N+](=O)[O-])cc1)C(O)=O

InChI:

InChI=1/C15H9NO7/c17-13(8-1-4-10(5-2-8)16(22)23)12-7-9(14(18)19)3-6-11(12)15(20)21/h1-7H,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4858 kcal/mol

Physical Properties
Molecular Weight: 315.237 g/mol	logS: -4.18672	SlogP: 2.2222	Reactive groups: 0

Topological Properties
Globularity: 0.14226	Sterimol/B1: 3.02641	Sterimol/B2: 4.06517	Sterimol/B3: 5.85358
Sterimol/B4: 6.25153	Sterimol/L: 15.152

Surface and Volume Properties
Accessible surface: 502.654	Positive charged surface: 220.584	Negative charged surface: 282.07	Volume: 257.375
Hydrophobic surface: 218.888	Hydrophilic surface: 283.766

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

MMs00094294
ASINEX-ZINC00225935