MMsINC Database Search


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MMsINC code: MMs01462539

Type: Neutral
Formula: C₁₆H₁₅NO₆

SMILES:

O(C)c1cc(ccc1OC)C(OCc1cc([N+](=O)[O-])ccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.221 kcal/mol

Physical Properties
Molecular Weight: 317.297 g/mol	logS: -4.4255	SlogP: 3.2354	Reactive groups: 0

Topological Properties
Globularity: 0.0687591	Sterimol/B1: 1.969	Sterimol/B2: 4.06956	Sterimol/B3: 4.90311
Sterimol/B4: 7.54977	Sterimol/L: 16.2687

Surface and Volume Properties
Accessible surface: 574.994	Positive charged surface: 347.217	Negative charged surface: 227.777	Volume: 285
Hydrophobic surface: 432.366	Hydrophilic surface: 142.628

Pharmacophoric Properties
Hydrogen bond donors: 0	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.