MMsINC Database Search


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MMsINC code: MMs03331966

Type: Neutral
Formula: C₁₇H₁₅NO₆

SMILES:

O(C)c1cc(OC)ccc1C(=O)\C=C\c1cc([N+](=O)[O-])c(O)cc1

InChI:

InChI=1/C17H15NO6/c1-23-12-5-6-13(17(10-12)24-2)15(19)7-3-11-4-8-16(20)14(9-11)18(21)22/h3-10,20H,1-2H3/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.089 kcal/mol

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

Topological Properties
Globularity: 0.0050892	Sterimol/B1: 1.969	Sterimol/B2: 2.38254	Sterimol/B3: 2.43533
Sterimol/B4: 8.73061	Sterimol/L: 17.6208

Surface and Volume Properties
Accessible surface: 574.427	Positive charged surface: 338.533	Negative charged surface: 235.894	Volume: 294.25
Hydrophobic surface: 410.041	Hydrophilic surface: 164.386

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.