MMsINC Database Search


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MMsINC code: MMs01729216

Type: Neutral
Formula: C₁₃H₁₂FNO₂

SMILES:

Fc1cc2cc(C(OCC)=O)c(nc2cc1)C

InChI:

InChI=1/C13H12FNO2/c1-3-17-13(16)11-7-9-6-10(14)4-5-12(9)15-8(11)2/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5038 kcal/mol

Physical Properties
Molecular Weight: 233.242 g/mol	logS: -3.29073	SlogP: 2.85902	Reactive groups: 0

Topological Properties
Globularity: 0.0160849	Sterimol/B1: 2.42417	Sterimol/B2: 2.56803	Sterimol/B3: 2.93814
Sterimol/B4: 6.95537	Sterimol/L: 14.2699

Surface and Volume Properties
Accessible surface: 442.564	Positive charged surface: 270.363	Negative charged surface: 167.876	Volume: 219.875
Hydrophobic surface: 377.065	Hydrophilic surface: 65.499

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.