MMsINC Database Search


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MMsINC code: MMs00622401

Type: Neutral
Formula: C₁₂H₉NO₄

SMILES:

o1c(ccc1C=O)-c1ccc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C12H9NO4/c1-8-2-4-10(11(6-8)13(15)16)12-5-3-9(7-14)17-12/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0897 kcal/mol

Physical Properties
Molecular Weight: 231.207 g/mol	logS: -4.80189	SlogP: 2.97572	Reactive groups: 1

Topological Properties
Globularity: 0.0439932	Sterimol/B1: 3.03191	Sterimol/B2: 3.06808	Sterimol/B3: 3.85578
Sterimol/B4: 5.00368	Sterimol/L: 13.4626

Surface and Volume Properties
Accessible surface: 423.857	Positive charged surface: 214.56	Negative charged surface: 209.297	Volume: 204.5
Hydrophobic surface: 289.483	Hydrophilic surface: 134.374

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.