MMsINC Database Search


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MMsINC code: MMs01552743

Type: Neutral
Formula: C₁₇H₁₅ClFNO₄

SMILES:

Clc1cc(C(OCC(=O)NC(C)c2ccc(F)cc2)=O)c(O)cc1

InChI:

InChI=1/C17H15ClFNO4/c1-10(11-2-5-13(19)6-3-11)20-16(22)9-24-17(23)14-8-12(18)4-7-15(14)21/h2-8,10,21H,9H2,1H3,(H,20,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1393 kcal/mol

Physical Properties
Molecular Weight: 351.761 g/mol	logS: -4.70161	SlogP: 3.3144	Reactive groups: 0

Topological Properties
Globularity: 0.0384741	Sterimol/B1: 2.22328	Sterimol/B2: 3.76251	Sterimol/B3: 5.23195
Sterimol/B4: 5.87806	Sterimol/L: 18.4547

Surface and Volume Properties
Accessible surface: 601.225	Positive charged surface: 304.589	Negative charged surface: 296.636	Volume: 304.125
Hydrophobic surface: 466.656	Hydrophilic surface: 134.569

Pharmacophoric Properties
Hydrogen bond donors: 2	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.