MMsINC Database Search


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MMsINC code: MMs02316491

Type: Neutral
Formula: C₁₄H₁₇FO₄

SMILES:

Fc1cc(ccc1)CC(C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C14H17FO4/c1-3-18-13(16)12(14(17)19-4-2)9-10-6-5-7-11(15)8-10/h5-8,12H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5252 kcal/mol

Physical Properties
Molecular Weight: 268.284 g/mol	logS: -2.94213	SlogP: 2.11057	Reactive groups: 0

Topological Properties
Globularity: 0.0754813	Sterimol/B1: 2.52739	Sterimol/B2: 4.11626	Sterimol/B3: 4.86587
Sterimol/B4: 5.10721	Sterimol/L: 14.6637

Surface and Volume Properties
Accessible surface: 489.053	Positive charged surface: 313.586	Negative charged surface: 175.466	Volume: 255.125
Hydrophobic surface: 385.845	Hydrophilic surface: 103.208

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.