MMsINC Database Search


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MMsINC code: MMs02292157

Type: Neutral
Formula: C₁₂H₁₂Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OC(C(OCC=C)=O)C

InChI:

InChI=1/C12H12Cl2O3/c1-3-6-16-12(15)8(2)17-11-5-4-9(13)7-10(11)14/h3-5,7-8H,1,6H2,2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.074 kcal/mol

Physical Properties
Molecular Weight: 275.131 g/mol	logS: -4.13545	SlogP: 3.4899	Reactive groups: 0

Topological Properties
Globularity: 0.052774	Sterimol/B1: 2.33044	Sterimol/B2: 2.83604	Sterimol/B3: 4.47927
Sterimol/B4: 6.04466	Sterimol/L: 16.7569

Surface and Volume Properties
Accessible surface: 503.431	Positive charged surface: 227.705	Negative charged surface: 275.726	Volume: 240.75
Hydrophobic surface: 385.008	Hydrophilic surface: 118.423

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.