MMsINC Database Search


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MMsINC code: MMs01408132

Type: Neutral
Formula: C₁₇H₁₃ClFNO₄

SMILES:

Clc1cccc(F)c1C(OCC(=O)Nc1cc(ccc1)C(=O)C)=O

InChI:

InChI=1/C17H13ClFNO4/c1-10(21)11-4-2-5-12(8-11)20-15(22)9-24-17(23)16-13(18)6-3-7-14(16)19/h2-8H,9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.099 kcal/mol

Physical Properties
Molecular Weight: 349.745 g/mol	logS: -5.10458	SlogP: 3.4772	Reactive groups: 0

Topological Properties
Globularity: 0.0439272	Sterimol/B1: 2.56419	Sterimol/B2: 3.8925	Sterimol/B3: 4.11548
Sterimol/B4: 7.30769	Sterimol/L: 16.7778

Surface and Volume Properties
Accessible surface: 591.924	Positive charged surface: 285.25	Negative charged surface: 306.674	Volume: 300
Hydrophobic surface: 471.198	Hydrophilic surface: 120.726

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.