MMsINC Database Search


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MMsINC code: MMs03091570

Type: Neutral
Formula: C₁₃H₁₆Cl₂O

SMILES:

Clc1c(cc2CC(Oc2c1Cl)(C)C)C(C)C

InChI:

InChI=1/C13H16Cl2O/c1-7(2)9-5-8-6-13(3,4)16-12(8)11(15)10(9)14/h5,7H,6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0149 kcal/mol

Physical Properties
Molecular Weight: 259.176 g/mol	logS: -4.93304	SlogP: 4.83027	Reactive groups: 0

Topological Properties
Globularity: 0.131766	Sterimol/B1: 2.34452	Sterimol/B2: 2.68587	Sterimol/B3: 4.88936
Sterimol/B4: 6.48374	Sterimol/L: 12.5586

Surface and Volume Properties
Accessible surface: 469.157	Positive charged surface: 252.758	Negative charged surface: 216.399	Volume: 240.75
Hydrophobic surface: 383.87	Hydrophilic surface: 85.287

Pharmacophoric Properties
Hydrogen bond donors: 0	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.