MMsINC Database Search


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MMsINC code: MMs03678060

Type: Neutral
Formula: C₁₇H₁₅NO₇

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COC(=O)COc2ccccc2)COC1

InChI:

InChI=1/C17H15NO7/c19-16(10-23-15-4-2-1-3-5-15)24-9-13-7-14(18(20)21)6-12-8-22-11-25-17(12)13/h1-7H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6169 kcal/mol

Physical Properties
Molecular Weight: 345.307 g/mol	logS: -4.42248	SlogP: 3.1163	Reactive groups: 1

Topological Properties
Globularity: 0.0073856	Sterimol/B1: 2.53419	Sterimol/B2: 2.67299	Sterimol/B3: 5.52142
Sterimol/B4: 5.62197	Sterimol/L: 18.1352

Surface and Volume Properties
Accessible surface: 594.244	Positive charged surface: 335.766	Negative charged surface: 258.478	Volume: 301.375
Hydrophobic surface: 407.613	Hydrophilic surface: 186.631

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.