MMsINC Database Search


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MMsINC code: MMs02323984

Type: Neutral
Formula: C₁₂H₁₂N₂O₄

SMILES:

O(C(=O)CCc1c2cc([N+](=O)[O-])ccc2[nH]c1)C

InChI:

InChI=1/C12H12N2O4/c1-18-12(15)5-2-8-7-13-11-4-3-9(14(16)17)6-10(8)11/h3-4,6-7,13H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9431 kcal/mol

Physical Properties
Molecular Weight: 248.238 g/mol	logS: -2.79013	SlogP: 2.18167	Reactive groups: 1

Topological Properties
Globularity: 0.0414297	Sterimol/B1: 2.33386	Sterimol/B2: 3.46084	Sterimol/B3: 4.57369
Sterimol/B4: 5.78886	Sterimol/L: 13.9488

Surface and Volume Properties
Accessible surface: 464.493	Positive charged surface: 267.614	Negative charged surface: 192.289	Volume: 221.875
Hydrophobic surface: 291.436	Hydrophilic surface: 173.057

Pharmacophoric Properties
Hydrogen bond donors: 1	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.