MMsINC Database Search


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MMsINC code: MMs02183697

Type: Neutral
Formula: C₁₂H₉NO₄

SMILES:

Oc1ccc(cc1[N+](=O)[O-])-c1ccc(O)cc1

InChI:

InChI=1/C12H9NO4/c14-10-4-1-8(2-5-10)9-3-6-12(15)11(7-9)13(16)17/h1-7,14-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2436 kcal/mol

Physical Properties
Molecular Weight: 231.207 g/mol	logS: -3.87759	SlogP: 2.673	Reactive groups: 0

Topological Properties
Globularity: 0.00478362	Sterimol/B1: 2.19135	Sterimol/B2: 2.2748	Sterimol/B3: 2.97812
Sterimol/B4: 6.00125	Sterimol/L: 13.4598

Surface and Volume Properties
Accessible surface: 416.673	Positive charged surface: 186.16	Negative charged surface: 219.442	Volume: 200.5
Hydrophobic surface: 244.838	Hydrophilic surface: 171.835

Pharmacophoric Properties
Hydrogen bond donors: 2	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.