MMsINC Database Search


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MMsINC code: MMs00280855

Type: Neutral
Formula: C₁₄H₁₀N₂O₇

SMILES:

O(C(=O)COc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H10N2O7/c17-14(23-13-7-3-11(4-8-13)16(20)21)9-22-12-5-1-10(2-6-12)15(18)19/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.827 kcal/mol

Physical Properties
Molecular Weight: 318.241 g/mol	logS: -5.15622	SlogP: 2.4874	Reactive groups: 0

Topological Properties
Globularity: 0.0321921	Sterimol/B1: 2.59573	Sterimol/B2: 2.66534	Sterimol/B3: 4.04354
Sterimol/B4: 4.62038	Sterimol/L: 19.0762

Surface and Volume Properties
Accessible surface: 537.385	Positive charged surface: 220.632	Negative charged surface: 316.753	Volume: 261.875
Hydrophobic surface: 328.941	Hydrophilic surface: 208.444

Pharmacophoric Properties
Hydrogen bond donors: 0	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.