MMsINC Database Search


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MMsINC code: MMs03006511

Type: Neutral
Formula: C₁₁H₇NO₄

SMILES:

Oc1ccc2c(ccc([N+](=O)[O-])c2)c1C=O

InChI:

InChI=1/C11H7NO4/c13-6-10-9-3-2-8(12(15)16)5-7(9)1-4-11(10)14/h1-6,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5426 kcal/mol

Physical Properties
Molecular Weight: 217.18 g/mol	logS: -3.69715	SlogP: 2.2661	Reactive groups: 1

Topological Properties
Globularity: 0.0042195	Sterimol/B1: 2.13458	Sterimol/B2: 2.18324	Sterimol/B3: 2.48748
Sterimol/B4: 6.28693	Sterimol/L: 12.1501

Surface and Volume Properties
Accessible surface: 383.158	Positive charged surface: 170.058	Negative charged surface: 202.028	Volume: 184.375
Hydrophobic surface: 202.426	Hydrophilic surface: 180.732

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.