MMsINC Database Search


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MMsINC code: MMs01483206

Type: Neutral
Formula: C₁₅H₁₃NO₇

SMILES:

o1c(ccc1COC(=O)c1cc([N+](=O)[O-])c(cc1)C)C(OC)=O

InChI:

InChI=1/C15H13NO7/c1-9-3-4-10(7-12(9)16(19)20)14(17)22-8-11-5-6-13(23-11)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)=80.6715 kcal/mol

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

Topological Properties
Globularity: 0.057431	Sterimol/B1: 2.41557	Sterimol/B2: 3.32319	Sterimol/B3: 4.3241
Sterimol/B4: 6.35749	Sterimol/L: 17.6729

Surface and Volume Properties
Accessible surface: 569.606	Positive charged surface: 313.715	Negative charged surface: 255.891	Volume: 275.875
Hydrophobic surface: 392.521	Hydrophilic surface: 177.085

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.