MMsINC Database Search


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MMsINC code: MMs02283208

Type: Neutral
Formula: C₁₂H₁₆Cl₂O

SMILES:

Clc1cc(ccc1OCCCl)C(C)(C)C

InChI:

InChI=1/C12H16Cl2O/c1-12(2,3)9-4-5-11(10(14)8-9)15-7-6-13/h4-5,8H,6-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9701 kcal/mol

Physical Properties
Molecular Weight: 247.165 g/mol	logS: -4.95441	SlogP: 4.2551	Reactive groups: 1

Topological Properties
Globularity: 0.0770561	Sterimol/B1: 2.35603	Sterimol/B2: 2.61155	Sterimol/B3: 4.89136
Sterimol/B4: 6.09694	Sterimol/L: 13.5928

Surface and Volume Properties
Accessible surface: 464.988	Positive charged surface: 248.295	Negative charged surface: 216.692	Volume: 233.5
Hydrophobic surface: 343.137	Hydrophilic surface: 121.851

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.