MMsINC Database Search


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MMsINC code: MMs00057011

Type: Ionized
Formula: C₈H₆ClFNO₂-

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)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6996 kcal/mol

Physical Properties
Molecular Weight: 202.592 g/mol	logS: -2.33536	SlogP: 0.3243	Reactive groups: 0

Topological Properties
Globularity: 0.130605	Sterimol/B1: 2.49999	Sterimol/B2: 3.22205	Sterimol/B3: 4.06457
Sterimol/B4: 6.23355	Sterimol/L: 10.0921

Surface and Volume Properties
Accessible surface: 356.583	Positive charged surface: 132.101	Negative charged surface: 224.482	Volume: 162.625
Hydrophobic surface: 222.699	Hydrophilic surface: 133.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00057010
APOLLO-ZINC04242536