MMsINC Database Search


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MMsINC code: MMs00706951

Type: Neutral
Formula: C₁₇H₁₄N₂O₇

SMILES:

O1C(=Nc2c(cc(OC)c(OC)c2)C1=O)COc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H14N2O7/c1-23-14-7-12-13(8-15(14)24-2)18-16(26-17(12)20)9-25-11-5-3-4-10(6-11)19(21)22/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.195 kcal/mol

Physical Properties
Molecular Weight: 358.306 g/mol	logS: -5.48297	SlogP: 2.8914	Reactive groups: 0

Topological Properties
Globularity: 0.00912352	Sterimol/B1: 2.40399	Sterimol/B2: 2.90062	Sterimol/B3: 4.3781
Sterimol/B4: 6.93688	Sterimol/L: 18.5145

Surface and Volume Properties
Accessible surface: 597.437	Positive charged surface: 364.218	Negative charged surface: 233.219	Volume: 303.625
Hydrophobic surface: 415.233	Hydrophilic surface: 182.204

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.