MMsINC Database Search


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MMsINC code: MMs03538552

Type: Neutral
Formula: C₁₀H₁₀FNO₃

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)/b8-5-/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9097 kcal/mol

Physical Properties
Molecular Weight: 211.192 g/mol	logS: -1.28954	SlogP: 1.2234	Reactive groups: 0

Topological Properties
Globularity: 0.270759	Sterimol/B1: 2.48593	Sterimol/B2: 3.96092	Sterimol/B3: 4.25545
Sterimol/B4: 5.22396	Sterimol/L: 10.104

Surface and Volume Properties
Accessible surface: 393.089	Positive charged surface: 206.718	Negative charged surface: 163.265	Volume: 185.625
Hydrophobic surface: 209.37	Hydrophilic surface: 183.719

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03538553
PUBCHEM-ZINC06092455