MMsINC Database Search


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MMsINC code: MMs02326625

Type: Neutral
Formula: C₁₅H₉NO₅

SMILES:

O1c2c(c(O)c([N+](=O)[O-])cc2)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C15H9NO5/c17-11-8-13(9-4-2-1-3-5-9)21-12-7-6-10(16(19)20)15(18)14(11)12/h1-8,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6456 kcal/mol

Physical Properties
Molecular Weight: 283.239 g/mol	logS: -4.97677	SlogP: 2.9166	Reactive groups: 1

Topological Properties
Globularity: 1.31418e-07	Sterimol/B1: 2.09755	Sterimol/B2: 2.0983	Sterimol/B3: 3.86883
Sterimol/B4: 5.0594	Sterimol/L: 15.6667

Surface and Volume Properties
Accessible surface: 464.879	Positive charged surface: 208.196	Negative charged surface: 256.683	Volume: 240.25
Hydrophobic surface: 323.703	Hydrophilic surface: 141.176

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.