MMsINC Database Search


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MMsINC code: MMs02147101

Type: Ionized
Formula: C₁₁H₁₀NO₅-

SMILES:

O=C(CCCC(=O)[O-])c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C11H11NO5/c13-10(5-2-6-11(14)15)8-3-1-4-9(7-8)12(16)17/h1,3-4,7H,2,5-6H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6516 kcal/mol

Physical Properties
Molecular Weight: 236.203 g/mol	logS: -2.70192	SlogP: 0.6977	Reactive groups: 0

Topological Properties
Globularity: 0.0145103	Sterimol/B1: 2.37843	Sterimol/B2: 2.37986	Sterimol/B3: 2.56353
Sterimol/B4: 6.14765	Sterimol/L: 15.7477

Surface and Volume Properties
Accessible surface: 436.52	Positive charged surface: 194.425	Negative charged surface: 242.096	Volume: 205.25
Hydrophobic surface: 223.699	Hydrophilic surface: 212.821

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:

MMs02147100
MAYBRIDGE-ZINC00173366