MMsINC Database Search


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MMsINC code: MMs00055110

Type: Neutral
Formula: C₁₀H₁₁FO₂

SMILES:

FCCCOc1ccc(cc1)C=O

InChI:

InChI=1/C10H11FO2/c11-6-1-7-13-10-4-2-9(8-12)3-5-10/h2-5,8H,1,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7872 kcal/mol

Physical Properties
Molecular Weight: 182.194 g/mol	logS: -1.96683	SlogP: 2.2375	Reactive groups: 1

Topological Properties
Globularity: 0.0196275	Sterimol/B1: 2.37453	Sterimol/B2: 2.37691	Sterimol/B3: 2.91878
Sterimol/B4: 4.85854	Sterimol/L: 13.838

Surface and Volume Properties
Accessible surface: 392.082	Positive charged surface: 244.973	Negative charged surface: 147.109	Volume: 173
Hydrophobic surface: 286.726	Hydrophilic surface: 105.356

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.