MMsINC Database Search


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MMsINC code: MMs00910044

Type: Neutral
Formula: C₁₆H₁₄ClFN₂O₂

SMILES:

Clc1ccccc1CCNC(=O)C(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C16H14ClFN2O2/c17-14-4-2-1-3-11(14)9-10-19-15(21)16(22)20-13-7-5-12(18)6-8-13/h1-8H,9-10H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4518 kcal/mol

Physical Properties
Molecular Weight: 320.751 g/mol	logS: -4.61818	SlogP: 2.77647	Reactive groups: 0

Topological Properties
Globularity: 0.035395	Sterimol/B1: 2.63025	Sterimol/B2: 2.8446	Sterimol/B3: 4.65853
Sterimol/B4: 5.01825	Sterimol/L: 19.0157

Surface and Volume Properties
Accessible surface: 561.452	Positive charged surface: 276.265	Negative charged surface: 285.187	Volume: 283.375
Hydrophobic surface: 461.493	Hydrophilic surface: 99.959

Pharmacophoric Properties
Hydrogen bond donors: 2	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.