MMsINC Database Search


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MMsINC code: MMs02852399

Type: Neutral
Formula: C₁₄H₂₁FO₂

SMILES:

Fc1ccc(cc1)C(O)(CC(O)(CC)CC)C

InChI:

InChI=1/C14H21FO2/c1-4-14(17,5-2)10-13(3,16)11-6-8-12(15)9-7-11/h6-9,16-17H,4-5,10H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6895 kcal/mol

Physical Properties
Molecular Weight: 240.318 g/mol	logS: -2.83528	SlogP: 3.2859	Reactive groups: 0

Topological Properties
Globularity: 0.12327	Sterimol/B1: 2.22778	Sterimol/B2: 3.03804	Sterimol/B3: 3.83312
Sterimol/B4: 6.62265	Sterimol/L: 13.1221

Surface and Volume Properties
Accessible surface: 451.423	Positive charged surface: 274.847	Negative charged surface: 176.576	Volume: 245.875
Hydrophobic surface: 350.487	Hydrophilic surface: 100.936

Pharmacophoric Properties
Hydrogen bond donors: 2	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.