MMsINC Database Search


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MMsINC code: MMs00008014

Type: Neutral
Formula: C₁₀H₉NO₆

SMILES:

O(C(=O)c1cc([N+](=O)[O-])ccc1C(OC)=O)C

InChI:

InChI=1/C10H9NO6/c1-16-9(12)7-4-3-6(11(14)15)5-8(7)10(13)17-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0315 kcal/mol

Physical Properties
Molecular Weight: 239.183 g/mol	logS: -2.93857	SlogP: 1.168	Reactive groups: 0

Topological Properties
Globularity: 0.0329768	Sterimol/B1: 2.22426	Sterimol/B2: 2.9436	Sterimol/B3: 3.26317
Sterimol/B4: 7.90496	Sterimol/L: 12.2996

Surface and Volume Properties
Accessible surface: 432.311	Positive charged surface: 266.522	Negative charged surface: 165.789	Volume: 200.5
Hydrophobic surface: 292.223	Hydrophilic surface: 140.088

Pharmacophoric Properties
Hydrogen bond donors: 0	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.