MMsINC Database Search


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MMsINC code: MMs03944762

Type: Neutral
Formula: C₁₄H₁₅FO₂

SMILES:

Fc1ccc(cc1)C1CC(=CCC1C(O)=O)C

InChI:

InChI=1/C14H15FO2/c1-9-2-7-12(14(16)17)13(8-9)10-3-5-11(15)6-4-10/h2-6,12-13H,7-8H2,1H3,(H,16,17)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7651 kcal/mol

Physical Properties
Molecular Weight: 234.27 g/mol	logS: -2.40412	SlogP: 3.3502	Reactive groups: 0

Topological Properties
Globularity: 0.157621	Sterimol/B1: 2.11111	Sterimol/B2: 3.75219	Sterimol/B3: 3.77336
Sterimol/B4: 7.35697	Sterimol/L: 12.7524

Surface and Volume Properties
Accessible surface: 437.118	Positive charged surface: 266.236	Negative charged surface: 170.881	Volume: 221.875
Hydrophobic surface: 344.855	Hydrophilic surface: 92.263

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

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

MMs03944763
TIMTEC-ZINC00038181