MMsINC Database Search


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MMsINC code: MMs00769362

Type: Neutral
Formula: C₁₇H₁₅NO₆

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)c1cc([N+](=O)[O-])ccc1O

InChI:

InChI=1/C17H15NO6/c1-23-16-8-4-11(9-17(16)24-2)3-6-14(19)13-10-12(18(21)22)5-7-15(13)20/h3-10,20H,1-2H3/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.886 kcal/mol

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

Topological Properties
Globularity: 0.00564673	Sterimol/B1: 2.27772	Sterimol/B2: 2.37622	Sterimol/B3: 2.48084
Sterimol/B4: 7.57296	Sterimol/L: 15.8953

Surface and Volume Properties
Accessible surface: 579.928	Positive charged surface: 334.998	Negative charged surface: 244.93	Volume: 294.125
Hydrophobic surface: 406.448	Hydrophilic surface: 173.48

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.