MMsINC Database Search


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MMsINC code: MMs01483083

Type: Neutral
Formula: C₁₈H₁₇NO₇

SMILES:

O(C)c1cc(ccc1OC)C(=O)COC(=O)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C18H17NO7/c1-11-4-5-13(8-14(11)19(22)23)18(21)26-10-15(20)12-6-7-16(24-2)17(9-12)25-3/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.259 kcal/mol

Physical Properties
Molecular Weight: 359.334 g/mol	logS: -4.91732	SlogP: 2.96012	Reactive groups: 0

Topological Properties
Globularity: 0.0061335	Sterimol/B1: 2.42946	Sterimol/B2: 2.50749	Sterimol/B3: 4.25966
Sterimol/B4: 5.68174	Sterimol/L: 19.484

Surface and Volume Properties
Accessible surface: 620.189	Positive charged surface: 374.652	Negative charged surface: 245.536	Volume: 318.875
Hydrophobic surface: 453.653	Hydrophilic surface: 166.536

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.