MMsINC Database Search


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MMsINC code: MMs01899518

Type: Neutral
Formula: C₁₅H₁₁NO₄

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C15H11NO4/c17-14(11-4-2-1-3-5-11)8-6-12-10-13(16(19)20)7-9-15(12)18/h1-10,18H/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1252 kcal/mol

Physical Properties
Molecular Weight: 269.256 g/mol	logS: -4.39179	SlogP: 3.1965	Reactive groups: 1

Topological Properties
Globularity: 0.00153905	Sterimol/B1: 2.10702	Sterimol/B2: 2.22673	Sterimol/B3: 4.22372
Sterimol/B4: 5.63876	Sterimol/L: 14.7119

Surface and Volume Properties
Accessible surface: 494.199	Positive charged surface: 209.967	Negative charged surface: 284.232	Volume: 244.75
Hydrophobic surface: 331.122	Hydrophilic surface: 163.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.