MMsINC Database Search


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MMsINC code: MMs02422351

Type: Ionized
Formula: C₁₇H₁₄NO₆-

SMILES:

O(C)c1cc(ccc1OC)/C(=C/c1ccccc1[N+](=O)[O-])/C(=O)[O-]

InChI:

InChI=1/C17H15NO6/c1-23-15-8-7-11(10-16(15)24-2)13(17(19)20)9-12-5-3-4-6-14(12)18(21)22/h3-10H,1-2H3,(H,19,20)/p-1/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.991 kcal/mol

Physical Properties
Molecular Weight: 328.3 g/mol	logS: -4.78903	SlogP: 1.9025	Reactive groups: 0

Topological Properties
Globularity: 0.257802	Sterimol/B1: 2.11415	Sterimol/B2: 3.37652	Sterimol/B3: 5.70672
Sterimol/B4: 8.97834	Sterimol/L: 13.3331

Surface and Volume Properties
Accessible surface: 552.817	Positive charged surface: 321.794	Negative charged surface: 231.023	Volume: 295.875
Hydrophobic surface: 384.675	Hydrophilic surface: 168.142

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:

MMs02422350
NCID-ZINC04974351