MMsINC Database Search


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MMsINC code: MMs02996899

Type: Neutral
Formula: C₁₇H₁₅NO₇

SMILES:

O(C(=O)C)c1cc(O)c(C(=O)CCc2ccc([N+](=O)[O-])cc2)c(O)c1

InChI:

InChI=1/C17H15NO7/c1-10(19)25-13-8-15(21)17(16(22)9-13)14(20)7-4-11-2-5-12(6-3-11)18(23)24/h2-3,5-6,8-9,21-22H,4,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.147 kcal/mol

Physical Properties
Molecular Weight: 345.307 g/mol	logS: -3.82093	SlogP: 2.74677	Reactive groups: 0

Topological Properties
Globularity: 0.0452238	Sterimol/B1: 2.56232	Sterimol/B2: 3.55046	Sterimol/B3: 3.74191
Sterimol/B4: 6.61637	Sterimol/L: 18.8487

Surface and Volume Properties
Accessible surface: 584.703	Positive charged surface: 310.196	Negative charged surface: 274.507	Volume: 298.875
Hydrophobic surface: 358.161	Hydrophilic surface: 226.542

Pharmacophoric Properties
Hydrogen bond donors: 2	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.