MMsINC Database Search


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MMsINC code: MMs01079006

Type: Neutral
Formula: C₈H₇NO₅

SMILES:

Oc1cc(cc([N+](=O)[O-])c1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1299 kcal/mol

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

Topological Properties
Globularity: 0.0137511	Sterimol/B1: 2.3366	Sterimol/B2: 2.41036	Sterimol/B3: 4.61221
Sterimol/B4: 4.79757	Sterimol/L: 12.3168

Surface and Volume Properties
Accessible surface: 377.535	Positive charged surface: 205.975	Negative charged surface: 171.56	Volume: 161.25
Hydrophobic surface: 202.721	Hydrophilic surface: 174.814

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.