MMsINC Database Search


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MMsINC code: MMs01591446

Type: Neutral
Formula: C₁₇H₁₅NO₆

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1O)\C=C\C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H15NO6/c1-23-13-6-4-12(5-7-13)15(19)8-3-11-9-14(18(21)22)17(20)16(10-11)24-2/h3-10,20H,1-2H3/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.018 kcal/mol

Physical Properties
Molecular Weight: 329.308 g/mol	logS: -4.49255	SlogP: 3.2137	Reactive groups: 1

Topological Properties
Globularity: 0.00510666	Sterimol/B1: 2.36608	Sterimol/B2: 2.40096	Sterimol/B3: 4.46816
Sterimol/B4: 6.24538	Sterimol/L: 17.8892

Surface and Volume Properties
Accessible surface: 574.312	Positive charged surface: 333.991	Negative charged surface: 240.321	Volume: 293.75
Hydrophobic surface: 404.482	Hydrophilic surface: 169.83

Pharmacophoric Properties
Hydrogen bond donors: 1	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.