MMsINC Database Search


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MMsINC code: MMs03486198

Type: Ionized
Formula: C₁₁H₁₀NO₇-

SMILES:

O(C(C(=O)[O-])C)c1c(cc([N+](=O)[O-])cc1OC)C=O

InChI:

InChI=1/C11H11NO7/c1-6(11(14)15)19-10-7(5-13)3-8(12(16)17)4-9(10)18-2/h3-6H,1-2H3,(H,14,15)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4269 kcal/mol

Physical Properties
Molecular Weight: 268.201 g/mol	logS: -2.86548	SlogP: -0.0669	Reactive groups: 1

Topological Properties
Globularity: 0.0954576	Sterimol/B1: 2.20822	Sterimol/B2: 3.99771	Sterimol/B3: 4.80759
Sterimol/B4: 6.4095	Sterimol/L: 12.6193

Surface and Volume Properties
Accessible surface: 447.208	Positive charged surface: 220.069	Negative charged surface: 227.138	Volume: 221.875
Hydrophobic surface: 202.342	Hydrophilic surface: 244.866

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03486197
PUBCHEM-ZINC06007863