MMsINC Database Search


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MMsINC code: MMs02997599

Type: Neutral
Formula: C₂₁H₁₉NO₉

SMILES:

O(C(=O)C)c1cc(OC(=O)C)cc(OC(=O)C)c1C(=O)CCc1ccc([N+](=O)[O-]
)cc1

InChI:

InChI=1/C21H19NO9/c1-12(23)29-17-10-19(30-13(2)24)21(20(11-17)31-14(3)25)18(26)9-6-15-4-7-16(8-5-15)22(27)28/h4-5,7-8,10-11H,6,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.565 kcal/mol

Physical Properties
Molecular Weight: 429.381 g/mol	logS: -5.25187	SlogP: 3.18617	Reactive groups: 0

Topological Properties
Globularity: 0.0608568	Sterimol/B1: 2.86073	Sterimol/B2: 3.27847	Sterimol/B3: 4.48361
Sterimol/B4: 9.18856	Sterimol/L: 18.8696

Surface and Volume Properties
Accessible surface: 670.517	Positive charged surface: 348.059	Negative charged surface: 322.457	Volume: 374.25
Hydrophobic surface: 462.154	Hydrophilic surface: 208.363

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.