MMsINC Database Search


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MMsINC code: MMs02397444

Type: Ionized
Formula: C₈H₆NO₅-

SMILES:

Oc1c([N+](=O)[O-])c(ccc1C)C(=O)[O-]

InChI:

InChI=1/C8H7NO5/c1-4-2-3-5(8(11)12)6(7(4)10)9(13)14/h2-3,10H,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6376 kcal/mol

Physical Properties
Molecular Weight: 196.138 g/mol	logS: -2.20348	SlogP: -0.02768	Reactive groups: 0

Topological Properties
Globularity: 0.0458753	Sterimol/B1: 2.74733	Sterimol/B2: 2.93377	Sterimol/B3: 4.22348
Sterimol/B4: 4.61283	Sterimol/L: 10.2327

Surface and Volume Properties
Accessible surface: 349.977	Positive charged surface: 137.139	Negative charged surface: 212.838	Volume: 157.625
Hydrophobic surface: 170.837	Hydrophilic surface: 179.14

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02397443
NCID-ZINC04722153