MMsINC Database Search


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MMsINC code: MMs03378642

Type: Neutral
Formula: C₈H₉ClO

SMILES:

Clc1c(cc(cc1O)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0159 kcal/mol

Physical Properties
Molecular Weight: 156.612 g/mol	logS: -2.39161	SlogP: 2.66244	Reactive groups: 0

Topological Properties
Globularity: 0.0472151	Sterimol/B1: 2.49947	Sterimol/B2: 2.53487	Sterimol/B3: 2.80507
Sterimol/B4: 5.77797	Sterimol/L: 9.64963

Surface and Volume Properties
Accessible surface: 336.725	Positive charged surface: 178.923	Negative charged surface: 157.802	Volume: 149.25
Hydrophobic surface: 290.742	Hydrophilic surface: 45.983

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.