MMsINC Database Search


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MMsINC code: MMs02093610

Type: Ionized
Formula: C₉H₅F₃NO₄-

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(cc1)CC(=O)[O-]

InChI:

InChI=1/C9H6F3NO4/c10-9(11,12)6-2-1-5(3-8(14)15)7(4-6)13(16)17/h1-2,4H,3H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8991 kcal/mol

Physical Properties
Molecular Weight: 248.136 g/mol	logS: -3.52298	SlogP: 1.21747	Reactive groups: 0

Topological Properties
Globularity: 0.0862447	Sterimol/B1: 2.50438	Sterimol/B2: 2.60415	Sterimol/B3: 3.76275
Sterimol/B4: 6.19697	Sterimol/L: 11.8446

Surface and Volume Properties
Accessible surface: 386.624	Positive charged surface: 98.0068	Negative charged surface: 288.617	Volume: 176.5
Hydrophobic surface: 128.5	Hydrophilic surface: 258.124

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

MMs02093609
KEYORGANICS-ZINC00562679