MMsINC Database Search


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MMsINC code: MMs01608659

Type: Neutral
Formula: C₁₈H₁₇NO₇

SMILES:

O1CCOc2cc([N+](=O)[O-])c(cc12)C(OCCOc1ccc(cc1)C)=O

InChI:

InChI=1/C18H17NO7/c1-12-2-4-13(5-3-12)23-6-9-26-18(20)14-10-16-17(25-8-7-24-16)11-15(14)19(21)22/h2-5,10-11H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.833 kcal/mol

Physical Properties
Molecular Weight: 359.334 g/mol	logS: -5.12508	SlogP: 2.91022	Reactive groups: 0

Topological Properties
Globularity: 0.0360794	Sterimol/B1: 2.51243	Sterimol/B2: 3.88284	Sterimol/B3: 3.98302
Sterimol/B4: 7.37781	Sterimol/L: 17.704

Surface and Volume Properties
Accessible surface: 616.258	Positive charged surface: 385.38	Negative charged surface: 230.878	Volume: 317.25
Hydrophobic surface: 496.93	Hydrophilic surface: 119.328

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.