MMsINC Database Search


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MMsINC code: MMs00608443

Type: Neutral
Formula: C₁₂H₁₂FNO₃

SMILES:

Fc1ccc(N2CC(CC2=O)C(OC)=O)cc1

InChI:

InChI=1/C12H12FNO3/c1-17-12(16)8-6-11(15)14(7-8)10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0523 kcal/mol

Physical Properties
Molecular Weight: 237.23 g/mol	logS: -1.97137	SlogP: 1.3516	Reactive groups: 0

Topological Properties
Globularity: 0.030093	Sterimol/B1: 2.56691	Sterimol/B2: 3.59831	Sterimol/B3: 3.60581
Sterimol/B4: 4.80151	Sterimol/L: 15.1697

Surface and Volume Properties
Accessible surface: 438.107	Positive charged surface: 275.407	Negative charged surface: 162.699	Volume: 212.125
Hydrophobic surface: 365.61	Hydrophilic surface: 72.497

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.