MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02844824

Type: Neutral
Formula: C₁₄H₁₄Cl₂O₄

SMILES:

Clc1c(OCC(O)=O)cc2c(C(=O)C(C2)(CC)C)c1Cl

InChI:

InChI=1/C14H14Cl2O4/c1-3-14(2)5-7-4-8(20-6-9(17)18)11(15)12(16)10(7)13(14)19/h4H,3,5-6H2,1-2H3,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0268 kcal/mol

Physical Properties
Molecular Weight: 317.168 g/mol	logS: -4.18914	SlogP: 3.61187	Reactive groups: 0

Topological Properties
Globularity: 0.0627665	Sterimol/B1: 2.48364	Sterimol/B2: 3.39233	Sterimol/B3: 4.76152
Sterimol/B4: 5.92383	Sterimol/L: 15.2363

Surface and Volume Properties
Accessible surface: 505.431	Positive charged surface: 264.008	Negative charged surface: 241.423	Volume: 265.375
Hydrophobic surface: 343.741	Hydrophilic surface: 161.69

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02844825
PUBCHEM-ZINC02003283