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NCID-ZINC01602014

MMsINC code: MMs02254896

Type: Neutral
Formula: C₉H₉ClO₂

SMILES:

Clc1cc(C)c(cc1C(O)=O)C

InChI:

InChI=1/C9H9ClO2/c1-5-3-7(9(11)12)8(10)4-6(5)2/h3-4H,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7034 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 184.622 g/mol	logS: -3.03641	SlogP: 2.65504	Reactive groups: 0

Topological Properties
Globularity: 0.0272195	Sterimol/B1: 2.10162	Sterimol/B2: 2.32018	Sterimol/B3: 2.51213
Sterimol/B4: 6.79449	Sterimol/L: 10.4431

Surface and Volume Properties
Accessible surface: 360.506	Positive charged surface: 183.122	Negative charged surface: 177.383	Volume: 166
Hydrophobic surface: 273.47	Hydrophilic surface: 87.036

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

MMs02254897
NCID-ZINC01602014