MMsINC Database Search


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MMsINC code: MMs02261279

Type: Neutral
Formula: C₁₅H₁₃NO₆

SMILES:

O(C)c1cc(OC)ccc1-c1c(cccc1[N+](=O)[O-])C(O)=O

InChI:

InChI=1/C15H13NO6/c1-21-9-6-7-10(13(8-9)22-2)14-11(15(17)18)4-3-5-12(14)16(19)20/h3-8H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.582 kcal/mol

Physical Properties
Molecular Weight: 303.27 g/mol	logS: -4.67165	SlogP: 2.9772	Reactive groups: 0

Topological Properties
Globularity: 0.303602	Sterimol/B1: 3.04165	Sterimol/B2: 4.59397	Sterimol/B3: 5.23766
Sterimol/B4: 6.05435	Sterimol/L: 14.2128

Surface and Volume Properties
Accessible surface: 498.16	Positive charged surface: 321.621	Negative charged surface: 175.985	Volume: 263.625
Hydrophobic surface: 348.876	Hydrophilic surface: 149.284

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02261280
NCID-ZINC01610449