MMsINC Database Search


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MMsINC code: MMs02359220

Type: Neutral
Formula: C₁₄H₁₄N₂O₇

SMILES:

OC(=O)C(NC(=O)\C=C\c1ccc([N+](=O)[O-])cc1)CCC(O)=O

InChI:

InChI=1/C14H14N2O7/c17-12(15-11(14(20)21)6-8-13(18)19)7-3-9-1-4-10(5-2-9)16(22)23/h1-5,7,11H,6,8H2,(H,15,17)(H,18,19)(H,20,21)/b7-3+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8752 kcal/mol

Physical Properties
Molecular Weight: 322.273 g/mol	logS: -2.90243	SlogP: 1.0422	Reactive groups: 0

Topological Properties
Globularity: 0.0480594	Sterimol/B1: 2.22059	Sterimol/B2: 4.05623	Sterimol/B3: 4.34983
Sterimol/B4: 6.32233	Sterimol/L: 17.2791

Surface and Volume Properties
Accessible surface: 560.792	Positive charged surface: 268.969	Negative charged surface: 291.823	Volume: 275
Hydrophobic surface: 255.13	Hydrophilic surface: 305.662

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02359221
NCID-ZINC01740269