MMsINC Database Search


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MMsINC code: MMs00000905

Type: Neutral
Formula: C₉H₁₀FNO₂

SMILES:

Fc1ccc(cc1)C(N)(C(O)=O)C

InChI:

InChI=1/C9H10FNO2/c1-9(11,8(12)13)6-2-4-7(10)5-3-6/h2-5H,11H2,1H3,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3947 kcal/mol

Physical Properties
Molecular Weight: 183.182 g/mol	logS: -1.66783	SlogP: 1.3957	Reactive groups: 0

Topological Properties
Globularity: 0.185962	Sterimol/B1: 2.26952	Sterimol/B2: 2.46052	Sterimol/B3: 4.65173
Sterimol/B4: 5.05864	Sterimol/L: 10.7523

Surface and Volume Properties
Accessible surface: 353.996	Positive charged surface: 190.056	Negative charged surface: 163.94	Volume: 167.375
Hydrophobic surface: 213.742	Hydrophilic surface: 140.254

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00000906
ACDBLOCKS-ZINC02582486