MMsINC Database Search


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MMsINC code: MMs01788686

Type: Neutral
Formula: C₂₀H₁₇ClFNO₃

SMILES:

Clc1cccc(F)c1CN1Cc2c3OC(=O)C(C)=C(c3ccc2OC1)C

InChI:

InChI=1/C20H17ClFNO3/c1-11-12(2)20(24)26-19-13(11)6-7-18-15(19)9-23(10-25-18)8-14-16(21)4-3-5-17(14)22/h3-7H,8-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7878 kcal/mol

Physical Properties
Molecular Weight: 373.811 g/mol	logS: -5.69169	SlogP: 5.0764	Reactive groups: 0

Topological Properties
Globularity: 0.0504866	Sterimol/B1: 3.49227	Sterimol/B2: 3.72558	Sterimol/B3: 4.03264
Sterimol/B4: 6.08872	Sterimol/L: 17.1801

Surface and Volume Properties
Accessible surface: 577.331	Positive charged surface: 313.228	Negative charged surface: 264.103	Volume: 328.25
Hydrophobic surface: 496.154	Hydrophilic surface: 81.177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.