MMsINC Database Search


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MMsINC code: MMs00650084

Type: Neutral
Formula: C₂₃H₁₇ClFNO₃

SMILES:

Clc1ccc(cc1)CN1c2c(cccc2)C(O)(CC(=O)c2ccc(F)cc2)C1=O

InChI:

InChI=1/C23H17ClFNO3/c24-17-9-5-15(6-10-17)14-26-20-4-2-1-3-19(20)23(29,22(26)28)13-21(27)16-7-11-18(25)12-8-16/h1-12,29H,13-14H2/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4172 kcal/mol

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

Topological Properties
Globularity: 0.186892	Sterimol/B1: 2.35421	Sterimol/B2: 3.10071	Sterimol/B3: 5.36473
Sterimol/B4: 10.9417	Sterimol/L: 14.3017

Surface and Volume Properties
Accessible surface: 632.667	Positive charged surface: 299.904	Negative charged surface: 332.763	Volume: 366.625
Hydrophobic surface: 556.015	Hydrophilic surface: 76.652

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.