MMsINC Database Search


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MMsINC code: MMs00019241

Type: Neutral
Formula: C₈H₇NO₅

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9618 kcal/mol

Physical Properties
Molecular Weight: 197.146 g/mol	logS: -2.19489	SlogP: 1.087	Reactive groups: 0

Topological Properties
Globularity: 0.013073	Sterimol/B1: 2.35412	Sterimol/B2: 2.39479	Sterimol/B3: 4.29365
Sterimol/B4: 4.55172	Sterimol/L: 12.3315

Surface and Volume Properties
Accessible surface: 373.525	Positive charged surface: 208.96	Negative charged surface: 164.565	Volume: 162.5
Hydrophobic surface: 212.77	Hydrophilic surface: 160.755

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.