MMsINC Database Search


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MMsINC code: MMs02299862

Type: Neutral
Formula: C₁₉H₁₇NO₇

SMILES:

O1CCOC1(Cc1cc2OCOc2cc1C(=O)c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C19H17NO7/c1-19(26-6-7-27-19)10-13-8-16-17(25-11-24-16)9-15(13)18(21)12-2-4-14(5-3-12)20(22)23/h2-5,8-9H,6-7,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.436 kcal/mol

Physical Properties
Molecular Weight: 371.345 g/mol	logS: -5.05534	SlogP: 2.85997	Reactive groups: 0

Topological Properties
Globularity: 0.162224	Sterimol/B1: 2.37474	Sterimol/B2: 2.58632	Sterimol/B3: 5.2236
Sterimol/B4: 9.39393	Sterimol/L: 15.1128

Surface and Volume Properties
Accessible surface: 572.319	Positive charged surface: 346.048	Negative charged surface: 226.271	Volume: 322
Hydrophobic surface: 388.739	Hydrophilic surface: 183.58

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.