MMsINC Database Search


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MMsINC code: MMs00051706

Type: Neutral
Formula: C₈H₇ClFNO₂

SMILES:

Clc1cc(ccc1F)C(N)C(O)=O

InChI:

InChI=1/C8H7ClFNO2/c9-5-3-4(1-2-6(5)10)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8771 kcal/mol

Physical Properties
Molecular Weight: 203.6 g/mol	logS: -2.07491	SlogP: 1.659	Reactive groups: 0

Topological Properties
Globularity: 0.218646	Sterimol/B1: 2.39817	Sterimol/B2: 2.7889	Sterimol/B3: 3.84131
Sterimol/B4: 5.67766	Sterimol/L: 10.0118

Surface and Volume Properties
Accessible surface: 362.262	Positive charged surface: 164.158	Negative charged surface: 198.104	Volume: 162.5
Hydrophobic surface: 217.396	Hydrophilic surface: 144.866

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00051707
APOLLO-ZINC02382036