MMsINC Database Search


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MMsINC code: MMs01445128

Type: Neutral
Formula: C₁₈H₁₈N₂O₇

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)Nc1ccc(OCC)cc1)=O

InChI:

InChI=1/C18H18N2O7/c1-3-26-14-7-5-13(6-8-14)19-17(21)11-27-18(22)12-4-9-16(25-2)15(10-12)20(23)24/h4-10H,3,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.358 kcal/mol

Physical Properties
Molecular Weight: 374.349 g/mol	logS: -4.98124	SlogP: 2.7976	Reactive groups: 0

Topological Properties
Globularity: 0.00999687	Sterimol/B1: 2.72261	Sterimol/B2: 3.12893	Sterimol/B3: 3.33985
Sterimol/B4: 6.21664	Sterimol/L: 21.9283

Surface and Volume Properties
Accessible surface: 658.397	Positive charged surface: 405.009	Negative charged surface: 253.387	Volume: 332.375
Hydrophobic surface: 461.547	Hydrophilic surface: 196.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.