MMsINC Database Search


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MMsINC code: MMs00088151

Type: Neutral
Formula: C₁₅H₉NO₇

SMILES:

OC(=O)c1cc(ccc1C(O)=O)C(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H9NO7/c17-13(8-2-1-3-10(6-8)16(22)23)9-4-5-11(14(18)19)12(7-9)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)=101.609 kcal/mol

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

Topological Properties
Globularity: 0.0436713	Sterimol/B1: 2.76572	Sterimol/B2: 4.01704	Sterimol/B3: 4.04896
Sterimol/B4: 6.02317	Sterimol/L: 14.3227

Surface and Volume Properties
Accessible surface: 485.234	Positive charged surface: 219.702	Negative charged surface: 265.533	Volume: 254.5
Hydrophobic surface: 216.735	Hydrophilic surface: 268.499

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

MMs00088152
ASINEX-ZINC00188348