MMsINC Database Search


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MMsINC code: MMs01449802

Type: Neutral
Formula: C₁₆H₁₉ClFNO₃

SMILES:

Clc1cc(F)ccc1C(OC(C(=O)NC1CCCCC1)C)=O

InChI:

InChI=1/C16H19ClFNO3/c1-10(15(20)19-12-5-3-2-4-6-12)22-16(21)13-8-7-11(18)9-14(13)17/h7-10,12H,2-6H2,1H3,(H,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8162 kcal/mol

Physical Properties
Molecular Weight: 327.783 g/mol	logS: -4.7668	SlogP: 3.4733	Reactive groups: 0

Topological Properties
Globularity: 0.0568615	Sterimol/B1: 2.24331	Sterimol/B2: 2.70765	Sterimol/B3: 5.15828
Sterimol/B4: 6.23293	Sterimol/L: 17.403

Surface and Volume Properties
Accessible surface: 570.071	Positive charged surface: 332.607	Negative charged surface: 237.464	Volume: 295.25
Hydrophobic surface: 491.953	Hydrophilic surface: 78.118

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.