MMsINC Database Search


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MMsINC code: MMs01577637

Type: Neutral
Formula: C₁₇H₁₅NO₇

SMILES:

O(C)c1cc(ccc1OC)C(=O)COC(=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H15NO7/c1-23-15-8-7-11(9-16(15)24-2)14(19)10-25-17(20)12-5-3-4-6-13(12)18(21)22/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.138 kcal/mol

Physical Properties
Molecular Weight: 345.307 g/mol	logS: -4.75685	SlogP: 2.6517	Reactive groups: 0

Topological Properties
Globularity: 0.0329223	Sterimol/B1: 2.12723	Sterimol/B2: 2.88865	Sterimol/B3: 4.20339
Sterimol/B4: 7.42788	Sterimol/L: 18.1709

Surface and Volume Properties
Accessible surface: 588.079	Positive charged surface: 355.119	Negative charged surface: 232.961	Volume: 301.25
Hydrophobic surface: 438.864	Hydrophilic surface: 149.215

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.