MMsINC Database Search


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MMsINC code: MMs03067668

Type: Neutral
Formula: C₂₀H₂₁ClFNO₃

SMILES:

Clc1cc(C(N2CCC(CC2)C(O)=O)c2ccccc2F)c(OC)cc1

InChI:

InChI=1/C20H21ClFNO3/c1-26-18-7-6-14(21)12-16(18)19(15-4-2-3-5-17(15)22)23-10-8-13(9-11-23)20(24)25/h2-7,12-13,19H,8-11H2,1H3,(H,24,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8775 kcal/mol

Physical Properties
Molecular Weight: 377.843 g/mol	logS: -4.40858	SlogP: 4.4692	Reactive groups: 0

Topological Properties
Globularity: 0.200564	Sterimol/B1: 2.42626	Sterimol/B2: 3.8857	Sterimol/B3: 7.59802
Sterimol/B4: 7.73199	Sterimol/L: 14.793

Surface and Volume Properties
Accessible surface: 587.214	Positive charged surface: 359.119	Negative charged surface: 228.094	Volume: 342.625
Hydrophobic surface: 495.829	Hydrophilic surface: 91.385

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.