MMsINC Database Search


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MMsINC code: MMs02253266

Type: Neutral
Formula: C₁₀H₁₂Cl₂O

SMILES:

Clc1cc(cc(Cl)c1O)C(C)(C)C

InChI:

InChI=1/C10H12Cl2O/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5,13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8612 kcal/mol

Physical Properties
Molecular Weight: 219.111 g/mol	logS: -4.51109	SlogP: 3.9965	Reactive groups: 0

Topological Properties
Globularity: 0.157476	Sterimol/B1: 2.38836	Sterimol/B2: 4.02759	Sterimol/B3: 4.85791
Sterimol/B4: 5.47218	Sterimol/L: 10.5398

Surface and Volume Properties
Accessible surface: 399.385	Positive charged surface: 183.69	Negative charged surface: 215.694	Volume: 195.125
Hydrophobic surface: 305.75	Hydrophilic surface: 93.635

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.