MMsINC Database Search


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MMsINC code: MMs03481119

Type: Neutral
Formula: C₁₂H₁₃ClO₃

SMILES:

Clc1ccc(cc1OCC=C)CC(OC)=O

InChI:

InChI=1/C12H13ClO3/c1-3-6-16-11-7-9(4-5-10(11)13)8-12(14)15-2/h3-5,7H,1,6,8H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8124 kcal/mol

Physical Properties
Molecular Weight: 240.686 g/mol	logS: -3.10898	SlogP: 2.62027	Reactive groups: 1

Topological Properties
Globularity: 0.0779327	Sterimol/B1: 2.11539	Sterimol/B2: 2.50398	Sterimol/B3: 4.02616
Sterimol/B4: 7.51754	Sterimol/L: 14.1722

Surface and Volume Properties
Accessible surface: 478.926	Positive charged surface: 286.866	Negative charged surface: 192.06	Volume: 226.5
Hydrophobic surface: 377.694	Hydrophilic surface: 101.232

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