MMsINC Database Search


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MMsINC code: MMs02990064

Type: Neutral
Formula: C₁₀H₁₃ClO

SMILES:

ClCc1c(C)c(O)c(cc1C)C

InChI:

InChI=1/C10H13ClO/c1-6-4-7(2)10(12)8(3)9(6)5-11/h4,12H,5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9863 kcal/mol

Physical Properties
Molecular Weight: 184.666 g/mol	logS: -2.55663	SlogP: 3.32266	Reactive groups: 1

Topological Properties
Globularity: 0.0762337	Sterimol/B1: 2.34205	Sterimol/B2: 2.37249	Sterimol/B3: 3.72223
Sterimol/B4: 6.98337	Sterimol/L: 10.3598

Surface and Volume Properties
Accessible surface: 375.925	Positive charged surface: 215.022	Negative charged surface: 160.902	Volume: 182.75
Hydrophobic surface: 270.596	Hydrophilic surface: 105.329

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.