MMsINC Database Search


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MMsINC code: MMs00537598

Type: Ionized
Formula: C₁₁H₁₁N₂O₅-

SMILES:

O=C(NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-])C

InChI:

InChI=1/C11H12N2O5/c1-7(14)12-10(11(15)16)6-8-2-4-9(5-3-8)13(17)18/h2-5,10H,6H2,1H3,(H,12,14)(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9685 kcal/mol

Physical Properties
Molecular Weight: 251.218 g/mol	logS: -2.64636	SlogP: -0.60813	Reactive groups: 0

Topological Properties
Globularity: 0.159176	Sterimol/B1: 2.19197	Sterimol/B2: 2.96434	Sterimol/B3: 4.0797
Sterimol/B4: 7.55237	Sterimol/L: 12.7409

Surface and Volume Properties
Accessible surface: 436.72	Positive charged surface: 198.526	Negative charged surface: 238.194	Volume: 219.375
Hydrophobic surface: 235.616	Hydrophilic surface: 201.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00537597
CHEMBLOCK-ZINC03175936