MMsINC Database Search


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MMsINC code: MMs03759043

Type: Neutral
Formula: C₁₇H₁₁NO₈

SMILES:

O1c2c(cc([N+](=O)[O-])cc2C(OC)=O)C(=O)c2cc(ccc12)C(OC)=O

InChI:

InChI=1/C17H11NO8/c1-24-16(20)8-3-4-13-10(5-8)14(19)11-6-9(18(22)23)7-12(15(11)26-13)17(21)25-2/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.373 kcal/mol

Physical Properties
Molecular Weight: 357.274 g/mol	logS: -5.56033	SlogP: 2.5047	Reactive groups: 0

Topological Properties
Globularity: 0.00842028	Sterimol/B1: 2.37239	Sterimol/B2: 2.68721	Sterimol/B3: 4.85151
Sterimol/B4: 6.67033	Sterimol/L: 16.7189

Surface and Volume Properties
Accessible surface: 565.292	Positive charged surface: 335.972	Negative charged surface: 229.32	Volume: 292.25
Hydrophobic surface: 373.556	Hydrophilic surface: 191.736

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.