MMsINC Database Search


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MMsINC code: MMs02205465

Type: Ionized
Formula: C₁₂H₁₁N₂O₅-

SMILES:

O=C(N1CCc2cc([N+](=O)[O-])ccc12)CCC(=O)[O-]

InChI:

InChI=1/C12H12N2O5/c15-11(3-4-12(16)17)13-6-5-8-7-9(14(18)19)1-2-10(8)13/h1-2,7H,3-6H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2195 kcal/mol

Physical Properties
Molecular Weight: 263.229 g/mol	logS: -2.47521	SlogP: 0.01397	Reactive groups: 0

Topological Properties
Globularity: 0.0233436	Sterimol/B1: 2.38124	Sterimol/B2: 2.38181	Sterimol/B3: 3.15397
Sterimol/B4: 6.45027	Sterimol/L: 14.8858

Surface and Volume Properties
Accessible surface: 459.909	Positive charged surface: 230.634	Negative charged surface: 229.275	Volume: 223.875
Hydrophobic surface: 246.057	Hydrophilic surface: 213.852

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02205464
NANOSIN-ZINC04257633