MMsINC Database Search


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MMsINC code: MMs00632446

Type: Neutral
Formula: C₁₆H₁₅NO₆

SMILES:

O(CC(=O)c1cc(CC)c(O)cc1O)c1ccc([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0753 kcal/mol

Physical Properties
Molecular Weight: 317.297 g/mol	logS: -4.27653	SlogP: 2.83007	Reactive groups: 0

Topological Properties
Globularity: 0.016852	Sterimol/B1: 2.20364	Sterimol/B2: 2.54617	Sterimol/B3: 3.52813
Sterimol/B4: 7.98206	Sterimol/L: 17.0226

Surface and Volume Properties
Accessible surface: 547.339	Positive charged surface: 288.528	Negative charged surface: 258.812	Volume: 280.875
Hydrophobic surface: 325.453	Hydrophilic surface: 221.886

Pharmacophoric Properties
Hydrogen bond donors: 2	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.