MMsINC Database Search


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MMsINC code: MMs02695922

Type: Neutral
Formula: C₁₇H₁₁NO₄

SMILES:

O(C(=O)c1ccccc1[N+](=O)[O-])c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H11NO4/c19-17(14-9-3-4-10-15(14)18(20)21)22-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.194 kcal/mol

Physical Properties
Molecular Weight: 293.278 g/mol	logS: -6.16705	SlogP: 3.9672	Reactive groups: 0

Topological Properties
Globularity: 0.0476673	Sterimol/B1: 2.79656	Sterimol/B2: 2.99971	Sterimol/B3: 3.6495
Sterimol/B4: 6.89495	Sterimol/L: 14.5064

Surface and Volume Properties
Accessible surface: 497.175	Positive charged surface: 217.492	Negative charged surface: 270.278	Volume: 264.375
Hydrophobic surface: 408.291	Hydrophilic surface: 88.884

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.