MMsINC Database Search


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MMsINC code: MMs02251350

Type: Neutral
Formula: C₁₁H₁₄Cl₂O

SMILES:

Clc1cc(Cl)ccc1CC(O)(CC)C

InChI:

InChI=1/C11H14Cl2O/c1-3-11(2,14)7-8-4-5-9(12)6-10(8)13/h4-6,14H,3,7H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5238 kcal/mol

Physical Properties
Molecular Weight: 233.138 g/mol	logS: -3.54214	SlogP: 3.69687	Reactive groups: 0

Topological Properties
Globularity: 0.109134	Sterimol/B1: 2.42445	Sterimol/B2: 3.85833	Sterimol/B3: 3.99583
Sterimol/B4: 4.38006	Sterimol/L: 13.558

Surface and Volume Properties
Accessible surface: 413.674	Positive charged surface: 196.578	Negative charged surface: 217.097	Volume: 213.75
Hydrophobic surface: 352.265	Hydrophilic surface: 61.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.