MMsINC Database Search


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MMsINC code: MMs01591618

Type: Neutral
Formula: C₁₆H₁₁NO₆

SMILES:

O1c2cc(ccc2OC1)C(=O)\C=C\c1cc([N+](=O)[O-])c(O)cc1

InChI:

InChI=1/C16H11NO6/c18-13(11-3-6-15-16(8-11)23-9-22-15)4-1-10-2-5-14(19)12(7-10)17(20)21/h1-8,19H,9H2/b4-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.025 kcal/mol

Physical Properties
Molecular Weight: 313.265 g/mol	logS: -4.34689	SlogP: 2.9252	Reactive groups: 1

Topological Properties
Globularity: 0.00386196	Sterimol/B1: 2.33188	Sterimol/B2: 2.69868	Sterimol/B3: 3.26882
Sterimol/B4: 5.1976	Sterimol/L: 18.439

Surface and Volume Properties
Accessible surface: 526.154	Positive charged surface: 257.119	Negative charged surface: 269.036	Volume: 266.625
Hydrophobic surface: 315.211	Hydrophilic surface: 210.943

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.