MMsINC Database Search


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MMsINC code: MMs01445178

Type: Neutral
Formula: C₁₈H₁₄ClFN₂O₃

SMILES:

Clc1cc(F)ccc1CN1C(=O)C2(NC1=O)CCOc1c2cccc1

InChI:

InChI=1/C18H14ClFN2O3/c19-14-9-12(20)6-5-11(14)10-22-16(23)18(21-17(22)24)7-8-25-15-4-2-1-3-13(15)18/h1-6,9H,7-8,10H2,(H,21,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2778 kcal/mol

Physical Properties
Molecular Weight: 360.772 g/mol	logS: -5.00055	SlogP: 3.7868	Reactive groups: 0

Topological Properties
Globularity: 0.112108	Sterimol/B1: 2.55612	Sterimol/B2: 4.47244	Sterimol/B3: 4.49418
Sterimol/B4: 7.2008	Sterimol/L: 15.5299

Surface and Volume Properties
Accessible surface: 531.319	Positive charged surface: 284.389	Negative charged surface: 246.93	Volume: 303.625
Hydrophobic surface: 448.392	Hydrophilic surface: 82.927

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.