MMsINC Database Search


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MMsINC code: MMs03538553

Type: Ionized
Formula: C₁₀H₉FNO₃-

SMILES:

F\C=C(\C(N)C(=O)[O-])/c1cc(O)ccc1

InChI:

InChI=1/C10H10FNO3/c11-5-8(9(12)10(14)15)6-2-1-3-7(13)4-6/h1-5,9,13H,12H2,(H,14,15)/p-1/b8-5-/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9922 kcal/mol

Physical Properties
Molecular Weight: 210.184 g/mol	logS: -1.54999	SlogP: -0.1113	Reactive groups: 0

Topological Properties
Globularity: 0.292169	Sterimol/B1: 2.56968	Sterimol/B2: 3.06076	Sterimol/B3: 4.51713
Sterimol/B4: 5.33062	Sterimol/L: 10.2215

Surface and Volume Properties
Accessible surface: 381.291	Positive charged surface: 176.16	Negative charged surface: 182.843	Volume: 184.75
Hydrophobic surface: 215.943	Hydrophilic surface: 165.348

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

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Parent related molecule:

MMs03538552
PUBCHEM-ZINC06092455