MMsINC Database Search


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MMsINC code: MMs00005558

Type: Neutral
Formula: C₈H₇NO₄

SMILES:

OC(=O)c1c(cccc1[N+](=O)[O-])C

InChI:

InChI=1/C8H7NO4/c1-5-3-2-4-6(9(12)13)7(5)8(10)11/h2-4H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9574 kcal/mol

Physical Properties
Molecular Weight: 181.147 g/mol	logS: -2.61843	SlogP: 1.60142	Reactive groups: 0

Topological Properties
Globularity: 0.0699686	Sterimol/B1: 2.80167	Sterimol/B2: 2.93237	Sterimol/B3: 4.28605
Sterimol/B4: 5.11118	Sterimol/L: 9.7285

Surface and Volume Properties
Accessible surface: 343.399	Positive charged surface: 150.461	Negative charged surface: 192.938	Volume: 151.75
Hydrophobic surface: 193.877	Hydrophilic surface: 149.522

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

MMs00005559
ACROSORGANICS-ZINC00157093