MMsINC Database Search


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MMsINC code: MMs01050535

Type: Neutral
Formula: C₁₇H₁₄ClFN₂O₂

SMILES:

Clc1cc(F)c(NC(=O)CN2c3c(CCC2=O)cccc3)cc1

InChI:

InChI=1/C17H14ClFN2O2/c18-12-6-7-14(13(19)9-12)20-16(22)10-21-15-4-2-1-3-11(15)5-8-17(21)23/h1-4,6-7,9H,5,8,10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4759 kcal/mol

Physical Properties
Molecular Weight: 332.762 g/mol	logS: -4.57247	SlogP: 3.39697	Reactive groups: 0

Topological Properties
Globularity: 0.148178	Sterimol/B1: 2.95127	Sterimol/B2: 3.23514	Sterimol/B3: 5.27153
Sterimol/B4: 7.08834	Sterimol/L: 14.8257

Surface and Volume Properties
Accessible surface: 545.046	Positive charged surface: 271.267	Negative charged surface: 273.779	Volume: 289.875
Hydrophobic surface: 473.549	Hydrophilic surface: 71.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.