MMsINC Database Search


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MMsINC code: MMs02322412

Type: Neutral
Formula: C₈H₉ClO

SMILES:

Clc1cc(C)c(O)cc1C

InChI:

InChI=1/C8H9ClO/c1-5-4-8(10)6(2)3-7(5)9/h3-4,10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9749 kcal/mol

Physical Properties
Molecular Weight: 156.612 g/mol	logS: -2.07816	SlogP: 2.66244	Reactive groups: 0

Topological Properties
Globularity: 0.0389	Sterimol/B1: 2.45176	Sterimol/B2: 2.50638	Sterimol/B3: 3.6782
Sterimol/B4: 4.8653	Sterimol/L: 9.68638

Surface and Volume Properties
Accessible surface: 334.741	Positive charged surface: 175.625	Negative charged surface: 159.116	Volume: 148.5
Hydrophobic surface: 290.694	Hydrophilic surface: 44.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.