MMsINC Database Search


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MMsINC code: MMs02844825

Type: Ionized
Formula: C₁₄H₁₃Cl₂O₄-

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)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.546 kcal/mol

Physical Properties
Molecular Weight: 316.16 g/mol	logS: -4.44959	SlogP: 2.27717	Reactive groups: 0

Topological Properties
Globularity: 0.0949224	Sterimol/B1: 2.50678	Sterimol/B2: 3.52989	Sterimol/B3: 5.19515
Sterimol/B4: 5.78898	Sterimol/L: 14.7666

Surface and Volume Properties
Accessible surface: 504.766	Positive charged surface: 241.341	Negative charged surface: 263.425	Volume: 265.625
Hydrophobic surface: 351.704	Hydrophilic surface: 153.062

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02844824
PUBCHEM-ZINC02003283