MMsINC Database Search


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MMsINC code: MMs01668351

Type: Neutral
Formula: C₁₇H₁₄ClFO₄

SMILES:

Clc1ccc(cc1)C(=O)C(OC(=O)c1cc(F)c(OC)cc1)C

InChI:

InChI=1/C17H14ClFO4/c1-10(16(20)11-3-6-13(18)7-4-11)23-17(21)12-5-8-15(22-2)14(19)9-12/h3-10H,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3367 kcal/mol

Physical Properties
Molecular Weight: 336.746 g/mol	logS: -5.27272	SlogP: 3.9159	Reactive groups: 0

Topological Properties
Globularity: 0.043128	Sterimol/B1: 2.25911	Sterimol/B2: 2.63779	Sterimol/B3: 5.20584
Sterimol/B4: 5.45127	Sterimol/L: 19.6809

Surface and Volume Properties
Accessible surface: 572.125	Positive charged surface: 285.696	Negative charged surface: 286.43	Volume: 295.375
Hydrophobic surface: 480.794	Hydrophilic surface: 91.331

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.