MMsINC Database Search


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MMsINC code: MMs01646589

Type: Neutral
Formula: C₁₅H₁₃NO₇

SMILES:

o1c(ccc1COC(=O)Cc1ccccc1[N+](=O)[O-])C(OC)=O

InChI:

InChI=1/C15H13NO7/c1-21-15(18)13-7-6-11(23-13)9-22-14(17)8-10-4-2-3-5-12(10)16(19)20/h2-7H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2085 kcal/mol

Physical Properties
Molecular Weight: 319.269 g/mol	logS: -4.67243	SlogP: 2.52667	Reactive groups: 1

Topological Properties
Globularity: 0.0265607	Sterimol/B1: 2.58602	Sterimol/B2: 3.20649	Sterimol/B3: 3.30242
Sterimol/B4: 6.6093	Sterimol/L: 17.9118

Surface and Volume Properties
Accessible surface: 563.94	Positive charged surface: 320.872	Negative charged surface: 243.068	Volume: 275.125
Hydrophobic surface: 406.551	Hydrophilic surface: 157.389

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.