MMsINC Database Search


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MMsINC code: MMs00000434

Type: Ionized
Formula: C₁₀H₁₁FNO₂-

SMILES:

Fc1ccc(cc1)C(N)(CC)C(=O)[O-]

InChI:

InChI=1/C10H12FNO2/c1-2-10(12,9(13)14)7-3-5-8(11)6-4-7/h3-6H,2,12H2,1H3,(H,13,14)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0098 kcal/mol

Physical Properties
Molecular Weight: 196.201 g/mol	logS: -2.13005	SlogP: 0.4511	Reactive groups: 0

Topological Properties
Globularity: 0.109533	Sterimol/B1: 3.21048	Sterimol/B2: 3.61055	Sterimol/B3: 3.86356
Sterimol/B4: 4.95543	Sterimol/L: 11.5296

Surface and Volume Properties
Accessible surface: 379.216	Positive charged surface: 187.46	Negative charged surface: 191.756	Volume: 182.625
Hydrophobic surface: 254.504	Hydrophilic surface: 124.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00000433
ACDBLOCKS-ZINC02048195