MMsINC Database Search


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MMsINC code: MMs01560909

Type: Neutral
Formula: C₁₇H₁₈ClFN₂O₄

SMILES:

Clc1cccc(F)c1-c1noc(C)c1C(OCC(=O)NC(CC)C)=O

InChI:

InChI=1/C17H18ClFN2O4/c1-4-9(2)20-13(22)8-24-17(23)14-10(3)25-21-16(14)15-11(18)6-5-7-12(15)19/h5-7,9H,4,8H2,1-3H3,(H,20,22)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0828 kcal/mol

Physical Properties
Molecular Weight: 368.792 g/mol	logS: -5.17956	SlogP: 3.51402	Reactive groups: 0

Topological Properties
Globularity: 0.092732	Sterimol/B1: 3.40869	Sterimol/B2: 4.25344	Sterimol/B3: 5.30448
Sterimol/B4: 8.29705	Sterimol/L: 14.4402

Surface and Volume Properties
Accessible surface: 619.497	Positive charged surface: 329.227	Negative charged surface: 290.269	Volume: 323.375
Hydrophobic surface: 494.527	Hydrophilic surface: 124.97

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.