MMsINC Database Search


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MMsINC code: MMs01586941

Type: Neutral
Formula: C₁₆H₁₅NO₆

SMILES:

O(CC(=O)c1ccc(OC)cc1OC)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H15NO6/c1-21-11-7-8-12(16(9-11)22-2)14(18)10-23-15-6-4-3-5-13(15)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)=122.172 kcal/mol

Physical Properties
Molecular Weight: 317.297 g/mol	logS: -4.4255	SlogP: 2.8737	Reactive groups: 0

Topological Properties
Globularity: 0.00758757	Sterimol/B1: 2.11592	Sterimol/B2: 2.37546	Sterimol/B3: 2.37932
Sterimol/B4: 8.51076	Sterimol/L: 16.2671

Surface and Volume Properties
Accessible surface: 555.218	Positive charged surface: 345.565	Negative charged surface: 209.653	Volume: 281
Hydrophobic surface: 435.888	Hydrophilic surface: 119.33

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.