MMsINC Database Search


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MMsINC code: MMs02050997

Type: Neutral
Formula: C₁₇H₁₄N₂O₈

SMILES:

O1c2c(cc([N+](=O)[O-])cc2Cc2cc([N+](=O)[O-])cc3c2OCOC3)COC1

InChI:

InChI=1/C17H14N2O8/c20-18(21)14-2-10(16-12(4-14)6-24-8-26-16)1-11-3-15(19(22)23)5-13-7-25-9-27-17(11)13/h2-5H,1,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2648 kcal/mol

Physical Properties
Molecular Weight: 374.305 g/mol	logS: -4.81011	SlogP: 3.35957	Reactive groups: 0

Topological Properties
Globularity: 0.122978	Sterimol/B1: 2.7525	Sterimol/B2: 4.58297	Sterimol/B3: 4.90709
Sterimol/B4: 7.75184	Sterimol/L: 13.1119

Surface and Volume Properties
Accessible surface: 546.464	Positive charged surface: 313.265	Negative charged surface: 233.199	Volume: 305.875
Hydrophobic surface: 296.19	Hydrophilic surface: 250.274

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.