MMsINC Database Search


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MMsINC code: MMs01731356

Type: Neutral
Formula: C₁₅H₇NO₇

SMILES:

o1c(ccc1[N+](=O)[O-])\C=C\1/C(=O)c2c(ccc(c2)C(O)=O)C/1=O

InChI:

InChI=1/C15H7NO7/c17-13-9-3-1-7(15(19)20)5-10(9)14(18)11(13)6-8-2-4-12(23-8)16(21)22/h1-6H,(H,19,20)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.623 kcal/mol

Physical Properties
Molecular Weight: 313.221 g/mol	logS: -5.24931	SlogP: 2.3486	Reactive groups: 1

Topological Properties
Globularity: 0.00137006	Sterimol/B1: 2.15858	Sterimol/B2: 2.3315	Sterimol/B3: 3.56813
Sterimol/B4: 6.22827	Sterimol/L: 16.1711

Surface and Volume Properties
Accessible surface: 490.234	Positive charged surface: 222.417	Negative charged surface: 267.817	Volume: 250.75
Hydrophobic surface: 231.063	Hydrophilic surface: 259.171

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01731357
IBS-ZINC00180549