MMsINC Database Search


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MMsINC code: MMs00848386

Type: Neutral
Formula: C₁₂H₁₂FNO₃

SMILES:

Fc1ccc(cc1)CN1C(CCC1=O)C(O)=O

InChI:

InChI=1/C12H12FNO3/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15/h1-4,10H,5-7H2,(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5531 kcal/mol

Physical Properties
Molecular Weight: 237.23 g/mol	logS: -1.94837	SlogP: 1.6677	Reactive groups: 0

Topological Properties
Globularity: 0.159171	Sterimol/B1: 3.17506	Sterimol/B2: 3.48265	Sterimol/B3: 3.81841
Sterimol/B4: 5.65141	Sterimol/L: 11.8201

Surface and Volume Properties
Accessible surface: 423.471	Positive charged surface: 236.11	Negative charged surface: 187.361	Volume: 213.125
Hydrophobic surface: 301.377	Hydrophilic surface: 122.094

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00848387
CHEMDIV-ZINC00266788