MMsINC Database Search


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MMsINC code: MMs01584474

Type: Neutral
Formula: C₁₅H₁₁ClFNO₄

SMILES:

Clc1cc(F)c(NC(=O)COC(=O)c2ccccc2O)cc1

InChI:

InChI=1/C15H11ClFNO4/c16-9-5-6-12(11(17)7-9)18-14(20)8-22-15(21)10-3-1-2-4-13(10)19/h1-7,19H,8H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8037 kcal/mol

Physical Properties
Molecular Weight: 323.707 g/mol	logS: -4.43036	SlogP: 2.9802	Reactive groups: 0

Topological Properties
Globularity: 0.0125896	Sterimol/B1: 2.4184	Sterimol/B2: 2.54892	Sterimol/B3: 3.02342
Sterimol/B4: 5.94913	Sterimol/L: 17.9476

Surface and Volume Properties
Accessible surface: 542.182	Positive charged surface: 265.473	Negative charged surface: 276.71	Volume: 270.25
Hydrophobic surface: 426.062	Hydrophilic surface: 116.12

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.