MMsINC Database Search


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MMsINC code: MMs02918122

Type: Ionized
Formula: C₁₂H₁₁N₂O₅-

SMILES:

O(C)c1cc(ccc1)C(=O)NNC(=O)\C=C\C(=O)[O-]

InChI:

InChI=1/C12H12N2O5/c1-19-9-4-2-3-8(7-9)12(18)14-13-10(15)5-6-11(16)17/h2-7H,1H3,(H,13,15)(H,14,18)(H,16,17)/p-1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8453 kcal/mol

Physical Properties
Molecular Weight: 263.229 g/mol	logS: -2.62799	SlogP: -1.2377	Reactive groups: 0

Topological Properties
Globularity: 0.00842058	Sterimol/B1: 2.33222	Sterimol/B2: 2.83883	Sterimol/B3: 2.87416
Sterimol/B4: 5.16338	Sterimol/L: 18.2309

Surface and Volume Properties
Accessible surface: 498.032	Positive charged surface: 264.315	Negative charged surface: 233.717	Volume: 233.875
Hydrophobic surface: 267.001	Hydrophilic surface: 231.031

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02918121
PUBCHEM-ZINC02759575