MMsINC Database Search


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MMsINC code: MMs02211186

Type: Neutral
Formula: C₁₅H₇NO₆

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c([N+](=O)[O-])ccc2C(O)=O

InChI:

InChI=1/C15H7NO6/c17-13-7-3-1-2-4-8(7)14(18)12-10(16(21)22)6-5-9(11(12)13)15(19)20/h1-6H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7007 kcal/mol

Physical Properties
Molecular Weight: 297.222 g/mol	logS: -4.64463	SlogP: 2.0684	Reactive groups: 0

Topological Properties
Globularity: 0.0157628	Sterimol/B1: 2.64561	Sterimol/B2: 2.81082	Sterimol/B3: 4.25391
Sterimol/B4: 6.80474	Sterimol/L: 12.4647

Surface and Volume Properties
Accessible surface: 455.556	Positive charged surface: 201.193	Negative charged surface: 254.363	Volume: 238
Hydrophobic surface: 250.232	Hydrophilic surface: 205.324

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

MMs02211187
NANOSIN-ZINC04747220