MMsINC Database Search


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MMsINC code: MMs01429077

Type: Neutral
Formula: C₁₉H₁₅NO₉

SMILES:

O1CCOc2c1cc(cc2)C(=O)COC(=O)c1cc(cc([N+](=O)[O-])c1)C(OC)=O

InChI:

InChI=1/C19H15NO9/c1-26-18(22)12-6-13(8-14(7-12)20(24)25)19(23)29-10-15(21)11-2-3-16-17(9-11)28-5-4-27-16/h2-3,6-9H,4-5,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.744 kcal/mol

Physical Properties
Molecular Weight: 401.327 g/mol	logS: -5.28742	SlogP: 2.1923	Reactive groups: 0

Topological Properties
Globularity: 0.00530473	Sterimol/B1: 2.8985	Sterimol/B2: 2.94462	Sterimol/B3: 3.04773
Sterimol/B4: 7.25235	Sterimol/L: 22.0292

Surface and Volume Properties
Accessible surface: 649.345	Positive charged surface: 381.651	Negative charged surface: 267.694	Volume: 338.375
Hydrophobic surface: 432.186	Hydrophilic surface: 217.159

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.