MMsINC Database Search


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MMsINC code: MMs01563873

Type: Neutral
Formula: C₁₇H₂₁ClFNO₃

SMILES:

Clc1cc(F)ccc1C(OCC(=O)NC1CCCC(C)C1C)=O

InChI:

InChI=1/C17H21ClFNO3/c1-10-4-3-5-15(11(10)2)20-16(21)9-23-17(22)13-7-6-12(19)8-14(13)18/h6-8,10-11,15H,3-5,9H2,1-2H3,(H,20,21)/t10-,11-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3618 kcal/mol

Physical Properties
Molecular Weight: 341.81 g/mol	logS: -5.15658	SlogP: 3.5768	Reactive groups: 0

Topological Properties
Globularity: 0.0372622	Sterimol/B1: 2.40619	Sterimol/B2: 4.24588	Sterimol/B3: 4.64967
Sterimol/B4: 4.7149	Sterimol/L: 18.3144

Surface and Volume Properties
Accessible surface: 578.018	Positive charged surface: 339.296	Negative charged surface: 238.722	Volume: 310
Hydrophobic surface: 472.506	Hydrophilic surface: 105.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.