MMsINC Database Search


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MMsINC code: MMs00899064

Type: Neutral
Formula: C₁₆H₂₀ClFN₂O₃

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)NCCCOCC)ccc1F

InChI:

InChI=1/C16H20ClFN2O3/c1-2-23-7-3-6-19-16(22)11-8-15(21)20(10-11)12-4-5-14(18)13(17)9-12/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,19,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1177 kcal/mol

Physical Properties
Molecular Weight: 342.798 g/mol	logS: -3.14168	SlogP: 2.3748	Reactive groups: 0

Topological Properties
Globularity: 0.0150238	Sterimol/B1: 2.99565	Sterimol/B2: 3.21789	Sterimol/B3: 3.65101
Sterimol/B4: 4.64374	Sterimol/L: 21.3081

Surface and Volume Properties
Accessible surface: 609.555	Positive charged surface: 376.915	Negative charged surface: 232.641	Volume: 309
Hydrophobic surface: 503.252	Hydrophilic surface: 106.303

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.