MMsINC Database Search


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MMsINC code: MMs00790480

Type: Neutral
Formula: C₁₇H₂₀ClFN₂O₂

SMILES:

Clc1cc(NC(=O)C2CC(=O)N(C2)C2CCCCC2)ccc1F

InChI:

InChI=1/C17H20ClFN2O2/c18-14-9-12(6-7-15(14)19)20-17(23)11-8-16(22)21(10-11)13-4-2-1-3-5-13/h6-7,9,11,13H,1-5,8,10H2,(H,20,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9019 kcal/mol

Physical Properties
Molecular Weight: 338.81 g/mol	logS: -3.9412	SlogP: 3.5988	Reactive groups: 0

Topological Properties
Globularity: 0.0541409	Sterimol/B1: 3.57332	Sterimol/B2: 3.68099	Sterimol/B3: 4.28046
Sterimol/B4: 6.41457	Sterimol/L: 16.2329

Surface and Volume Properties
Accessible surface: 562.016	Positive charged surface: 336.097	Negative charged surface: 225.92	Volume: 308.875
Hydrophobic surface: 505.425	Hydrophilic surface: 56.591

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