MMsINC Database Search


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MMsINC code: MMs00054976

Type: Neutral
Formula: C₉H₈ClFO₂

SMILES:

Clc1ccc(C)c(F)c1CC(O)=O

InChI:

InChI=1/C9H8ClFO2/c1-5-2-3-7(10)6(9(5)11)4-8(12)13/h2-3H,4H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4044 kcal/mol

Physical Properties
Molecular Weight: 202.612 g/mol	logS: -2.60549	SlogP: 2.41459	Reactive groups: 0

Topological Properties
Globularity: 0.0947114	Sterimol/B1: 2.4433	Sterimol/B2: 2.99939	Sterimol/B3: 3.20816
Sterimol/B4: 6.12294	Sterimol/L: 10.8375

Surface and Volume Properties
Accessible surface: 369.161	Positive charged surface: 178.849	Negative charged surface: 190.312	Volume: 170.625
Hydrophobic surface: 279.102	Hydrophilic surface: 90.059

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00054977
APOLLO-ZINC02574986