MMsINC Database Search


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MMsINC code: MMs01264009

Type: Neutral
Formula: C₁₂H₁₂N₂O₇

SMILES:

O(C(=O)c1cc([N+](=O)[O-])ccc1)CC(=O)NCC(OC)=O

InChI:

InChI=1/C12H12N2O7/c1-20-11(16)6-13-10(15)7-21-12(17)8-3-2-4-9(5-8)14(18)19/h2-5H,6-7H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6123 kcal/mol

Physical Properties
Molecular Weight: 296.235 g/mol	logS: -3.13758	SlogP: 0.0408	Reactive groups: 1

Topological Properties
Globularity: 0.00593815	Sterimol/B1: 2.3755	Sterimol/B2: 2.37592	Sterimol/B3: 4.00867
Sterimol/B4: 4.53805	Sterimol/L: 19.7961

Surface and Volume Properties
Accessible surface: 530.747	Positive charged surface: 304.093	Negative charged surface: 226.654	Volume: 248.125
Hydrophobic surface: 308.59	Hydrophilic surface: 222.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.