MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03783114

Type: Neutral
Formula: C₉H₁₀FNO₃

SMILES:

Fc1ccc(cc1O)CC(N)C(O)=O

InChI:

InChI=1/C9H10FNO3/c10-6-2-1-5(4-8(6)12)3-7(11)9(13)14/h1-2,4,7,12H,3,11H2,(H,13,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1877 kcal/mol

Physical Properties
Molecular Weight: 199.181 g/mol	logS: -1.04014	SlogP: 0.48567	Reactive groups: 0

Topological Properties
Globularity: 0.0766996	Sterimol/B1: 2.52952	Sterimol/B2: 2.65413	Sterimol/B3: 3.59179
Sterimol/B4: 5.00045	Sterimol/L: 11.8548

Surface and Volume Properties
Accessible surface: 380.729	Positive charged surface: 223.243	Negative charged surface: 157.485	Volume: 173.75
Hydrophobic surface: 191.764	Hydrophilic surface: 188.965

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.