MMsINC Database Search


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MMsINC code: MMs01473361

Type: Neutral
Formula: C₁₅H₁₃NO₇

SMILES:

o1c(ccc1COC(=O)c1cccc(C)c1[N+](=O)[O-])C(OC)=O

InChI:

InChI=1/C15H13NO7/c1-9-4-3-5-11(13(9)16(19)20)14(17)22-8-10-6-7-12(23-10)15(18)21-2/h3-7H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.394 kcal/mol

Physical Properties
Molecular Weight: 319.269 g/mol	logS: -4.77143	SlogP: 2.90622	Reactive groups: 0

Topological Properties
Globularity: 0.067714	Sterimol/B1: 3.70979	Sterimol/B2: 3.90777	Sterimol/B3: 4.35675
Sterimol/B4: 4.72438	Sterimol/L: 17.385

Surface and Volume Properties
Accessible surface: 566.016	Positive charged surface: 317.896	Negative charged surface: 248.12	Volume: 275.5
Hydrophobic surface: 405.673	Hydrophilic surface: 160.343

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.