MMsINC Database Search


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MMsINC code: MMs02238315

Type: Neutral
Formula: C₉H₁₀FNO₂

SMILES:

FC(N)(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C9H10FNO2/c10-9(11,8(12)13)6-7-4-2-1-3-5-7/h1-5H,6,11H2,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.637 kcal/mol

Physical Properties
Molecular Weight: 183.182 g/mol	logS: -1.48676	SlogP: 1.35807	Reactive groups: 0

Topological Properties
Globularity: 0.0785892	Sterimol/B1: 2.85105	Sterimol/B2: 3.16853	Sterimol/B3: 3.59382
Sterimol/B4: 3.60332	Sterimol/L: 11.8205

Surface and Volume Properties
Accessible surface: 360.441	Positive charged surface: 190.151	Negative charged surface: 170.29	Volume: 166.875
Hydrophobic surface: 205.29	Hydrophilic surface: 155.151

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

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Ions/Tautomers related molecules

MMs02238316
NCID-ZINC01580774