MMsINC Database Search


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MMsINC code: MMs01579866

Type: Neutral
Formula: C₁₅H₁₁NO₆

SMILES:

O1c2cc(ccc2OC1)COC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H11NO6/c17-15(11-2-1-3-12(7-11)16(18)19)20-8-10-4-5-13-14(6-10)22-9-21-13/h1-7H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1674 kcal/mol

Physical Properties
Molecular Weight: 301.254 g/mol	logS: -4.27984	SlogP: 2.9469	Reactive groups: 0

Topological Properties
Globularity: 0.0537442	Sterimol/B1: 2.52871	Sterimol/B2: 3.74543	Sterimol/B3: 3.78552
Sterimol/B4: 6.04064	Sterimol/L: 17.419

Surface and Volume Properties
Accessible surface: 523.903	Positive charged surface: 271.621	Negative charged surface: 252.282	Volume: 257.5
Hydrophobic surface: 342.666	Hydrophilic surface: 181.237

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.