MMsINC Database Search


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MMsINC code: MMs03383409

Type: Neutral
Formula: C₁₀H₁₃ClO

SMILES:

Clc1c(O)c(ccc1C)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4216 kcal/mol

Physical Properties
Molecular Weight: 184.666 g/mol	logS: -3.1086	SlogP: 3.47742	Reactive groups: 0

Topological Properties
Globularity: 0.131682	Sterimol/B1: 3.36641	Sterimol/B2: 3.54072	Sterimol/B3: 3.68236
Sterimol/B4: 4.88291	Sterimol/L: 10.8699

Surface and Volume Properties
Accessible surface: 381.293	Positive charged surface: 218.467	Negative charged surface: 162.826	Volume: 184.625
Hydrophobic surface: 304.68	Hydrophilic surface: 76.613

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.