MMsINC Database Search


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MMsINC code: MMs00625183

Type: Neutral
Formula: C₁₇H₁₇NO₇

SMILES:

O(C)c1c(OC)cc(cc1OC)C(OCc1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C17H17NO7/c1-22-14-8-12(9-15(23-2)16(14)24-3)17(19)25-10-11-5-4-6-13(7-11)18(20)21/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.28 kcal/mol

Physical Properties
Molecular Weight: 347.323 g/mol	logS: -4.47588	SlogP: 3.244	Reactive groups: 0

Topological Properties
Globularity: 0.0718293	Sterimol/B1: 1.969	Sterimol/B2: 4.37884	Sterimol/B3: 4.55841
Sterimol/B4: 8.55856	Sterimol/L: 16.6956

Surface and Volume Properties
Accessible surface: 618.432	Positive charged surface: 409.885	Negative charged surface: 208.547	Volume: 310
Hydrophobic surface: 473.566	Hydrophilic surface: 144.866

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.