MMsINC Database Search


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MMsINC code: MMs00002592

Type: Neutral
Formula: C₁₀H₁₃ClO

SMILES:

Clc1cc(C(C)C)c(O)cc1C

InChI:

InChI=1/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(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)=35.0063 kcal/mol

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

Topological Properties
Globularity: 0.132607	Sterimol/B1: 3.56265	Sterimol/B2: 3.66255	Sterimol/B3: 4.53561
Sterimol/B4: 4.58951	Sterimol/L: 10.8751

Surface and Volume Properties
Accessible surface: 382.791	Positive charged surface: 216.771	Negative charged surface: 166.019	Volume: 183.625
Hydrophobic surface: 300.716	Hydrophilic surface: 82.075

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.