MMsINC Database Search


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MMsINC code: MMs00899054

Type: Neutral
Formula: C₁₄H₁₆ClFN₂O₃

SMILES:

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

InChI:

InChI=1/C14H16ClFN2O3/c1-21-5-4-17-14(20)9-6-13(19)18(8-9)10-2-3-12(16)11(15)7-10/h2-3,7,9H,4-6,8H2,1H3,(H,17,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7095 kcal/mol

Physical Properties
Molecular Weight: 314.744 g/mol	logS: -2.6127	SlogP: 1.5946	Reactive groups: 0

Topological Properties
Globularity: 0.0318087	Sterimol/B1: 2.56125	Sterimol/B2: 3.73334	Sterimol/B3: 4.34521
Sterimol/B4: 4.48256	Sterimol/L: 17.9271

Surface and Volume Properties
Accessible surface: 545.694	Positive charged surface: 339.988	Negative charged surface: 205.706	Volume: 275
Hydrophobic surface: 463.869	Hydrophilic surface: 81.825

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.