MMsINC Database Search


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MMsINC code: MMs01534759

Type: Ionized
Formula: C₁₀H₁₀NO₆-

SMILES:

O(CC)c1cc(C(=O)[O-])c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C10H11NO6/c1-3-17-9-4-6(10(12)13)7(11(14)15)5-8(9)16-2/h4-5H,3H2,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4567 kcal/mol

Physical Properties
Molecular Weight: 240.191 g/mol	logS: -2.83293	SlogP: 0.3656	Reactive groups: 0

Topological Properties
Globularity: 0.0402229	Sterimol/B1: 2.64553	Sterimol/B2: 2.99466	Sterimol/B3: 5.42366
Sterimol/B4: 6.09179	Sterimol/L: 12.5823

Surface and Volume Properties
Accessible surface: 440.878	Positive charged surface: 245.178	Negative charged surface: 195.7	Volume: 203.25
Hydrophobic surface: 251.78	Hydrophilic surface: 189.098

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01534758
ENAMINE-ZINC04207158