MMsINC Database Search


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MMsINC code: MMs01078410

Type: Neutral
Formula: C₂₃H₁₇ClFNO₃

SMILES:

Clc1cccc(F)c1CN1c2c(cccc2)C(O)(CC(=O)c2ccccc2)C1=O

InChI:

InChI=1/C23H17ClFNO3/c24-18-10-6-11-19(25)16(18)14-26-20-12-5-4-9-17(20)23(29,22(26)28)13-21(27)15-7-2-1-3-8-15/h1-12,29H,13-14H2/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0284 kcal/mol

Physical Properties
Molecular Weight: 409.844 g/mol	logS: -6.17918	SlogP: 5.0644	Reactive groups: 0

Topological Properties
Globularity: 0.193161	Sterimol/B1: 3.26553	Sterimol/B2: 5.53259	Sterimol/B3: 5.67995
Sterimol/B4: 6.89041	Sterimol/L: 14.0869

Surface and Volume Properties
Accessible surface: 613.043	Positive charged surface: 312.849	Negative charged surface: 300.194	Volume: 365.25
Hydrophobic surface: 544.288	Hydrophilic surface: 68.755

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.