MMsINC Database Search


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MMsINC code: MMs03353145

Type: Neutral
Formula: C₁₂H₁₄N₂O₇

SMILES:

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

InChI:

InChI=1/C12H14N2O7/c1-21-12(18)11(17)13-9(6-15)10(16)7-2-4-8(5-3-7)14(19)20/h2-5,9-10,15-16H,6H2,1H3,(H,13,17)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.859 kcal/mol

Physical Properties
Molecular Weight: 298.251 g/mol	logS: -2.32433	SlogP: -0.6262	Reactive groups: 0

Topological Properties
Globularity: 0.150995	Sterimol/B1: 2.18248	Sterimol/B2: 3.35426	Sterimol/B3: 3.59554
Sterimol/B4: 8.56074	Sterimol/L: 13.0378

Surface and Volume Properties
Accessible surface: 497.043	Positive charged surface: 292.547	Negative charged surface: 204.497	Volume: 251.625
Hydrophobic surface: 267.605	Hydrophilic surface: 229.438

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.