MMsINC Database Search


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MMsINC code: MMs02630161

Type: Neutral
Formula: C₁₂H₁₄Cl₂O₃

SMILES:

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

InChI:

InChI=1/C12H14Cl2O3/c1-4-16-11(15)12(2,3)17-10-6-5-8(13)7-9(10)14/h5-7H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0592 kcal/mol

Physical Properties
Molecular Weight: 277.147 g/mol	logS: -4.29364	SlogP: 3.7139	Reactive groups: 0

Topological Properties
Globularity: 0.124442	Sterimol/B1: 3.57349	Sterimol/B2: 3.59828	Sterimol/B3: 3.62793
Sterimol/B4: 6.42133	Sterimol/L: 13.0912

Surface and Volume Properties
Accessible surface: 486.519	Positive charged surface: 240.723	Negative charged surface: 245.797	Volume: 241.875
Hydrophobic surface: 409.248	Hydrophilic surface: 77.271

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.