MMsINC Database Search


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MMsINC code: MMs02284940

Type: Neutral
Formula: C₁₂H₁₂Cl₂O

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)C(C)C

InChI:

InChI=1/C12H12Cl2O/c1-8(2)12(15)6-4-9-3-5-10(13)7-11(9)14/h3-8H,1-2H3/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6465 kcal/mol

Physical Properties
Molecular Weight: 243.133 g/mol	logS: -4.07509	SlogP: 4.2317	Reactive groups: 1

Topological Properties
Globularity: 0.0485809	Sterimol/B1: 2.14295	Sterimol/B2: 3.09522	Sterimol/B3: 4.43365
Sterimol/B4: 5.88687	Sterimol/L: 14.6546

Surface and Volume Properties
Accessible surface: 456.131	Positive charged surface: 192.092	Negative charged surface: 264.039	Volume: 222
Hydrophobic surface: 387.422	Hydrophilic surface: 68.709

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.