MMsINC Database Search


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MMsINC code: MMs02322411

Type: Neutral
Formula: C₈H₉ClO

SMILES:

Clc1ccc(O)c(C)c1C

InChI:

InChI=1/C8H9ClO/c1-5-6(2)8(10)4-3-7(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)=32.0589 kcal/mol

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

Topological Properties
Globularity: 0.0611294	Sterimol/B1: 2.15195	Sterimol/B2: 2.36389	Sterimol/B3: 2.50622
Sterimol/B4: 7.19235	Sterimol/L: 8.7672

Surface and Volume Properties
Accessible surface: 326.344	Positive charged surface: 168.78	Negative charged surface: 157.564	Volume: 148.875
Hydrophobic surface: 282.276	Hydrophilic surface: 44.068

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.