MMsINC Database Search


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MMsINC code: MMs02154391

Type: Neutral
Formula: C₁₆H₁₅NO₆

SMILES:

O(C)c1cc(OC)cc(O)c1C(=O)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H15NO6/c1-22-12-8-14(19)16(15(9-12)23-2)13(18)7-10-3-5-11(6-4-10)17(20)21/h3-6,8-9,19H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.866 kcal/mol

Physical Properties
Molecular Weight: 317.297 g/mol	logS: -4.0482	SlogP: 2.74297	Reactive groups: 0

Topological Properties
Globularity: 0.0532048	Sterimol/B1: 2.61625	Sterimol/B2: 3.58236	Sterimol/B3: 3.67002
Sterimol/B4: 7.47692	Sterimol/L: 17.5468

Surface and Volume Properties
Accessible surface: 549.559	Positive charged surface: 344.92	Negative charged surface: 204.64	Volume: 282.875
Hydrophobic surface: 399.391	Hydrophilic surface: 150.168

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.