MMsINC Database Search


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MMsINC code: MMs03075779

Type: Neutral
Formula: C₁₈H₁₉NO₈

SMILES:

O1CC(O)C(O)C(O)C1Oc1ccc(cc1)C(O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H19NO8/c20-14-9-26-18(17(23)16(14)22)27-13-7-3-11(4-8-13)15(21)10-1-5-12(6-2-10)19(24)25/h1-8,14-18,20-23H,9H2/t14-,15-,16+,17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.838 kcal/mol

Physical Properties
Molecular Weight: 377.349 g/mol	logS: -3.329	SlogP: 0.5898	Reactive groups: 0

Topological Properties
Globularity: 0.106987	Sterimol/B1: 3.91516	Sterimol/B2: 4.34568	Sterimol/B3: 4.86632
Sterimol/B4: 5.88381	Sterimol/L: 17.3687

Surface and Volume Properties
Accessible surface: 605.483	Positive charged surface: 333.999	Negative charged surface: 271.484	Volume: 324.5
Hydrophobic surface: 339.476	Hydrophilic surface: 266.007

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.