MMsINC Database Search


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MMsINC code: MMs02845495

Type: Ionized
Formula: C₁₄H₁₃Cl₂O₄-

SMILES:

Clc1c(OCC(=O)[O-])cc2c(C(=O)C(C2)C(C)C)c1Cl

InChI:

InChI=1/C14H14Cl2O4/c1-6(2)8-3-7-4-9(20-5-10(17)18)12(15)13(16)11(7)14(8)19/h4,6,8H,3,5H2,1-2H3,(H,17,18)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5833 kcal/mol

Physical Properties
Molecular Weight: 316.16 g/mol	logS: -4.76304	SlogP: 2.13307	Reactive groups: 0

Topological Properties
Globularity: 0.0335858	Sterimol/B1: 2.81437	Sterimol/B2: 3.09483	Sterimol/B3: 4.43245
Sterimol/B4: 5.59817	Sterimol/L: 15.2463

Surface and Volume Properties
Accessible surface: 510.105	Positive charged surface: 249.106	Negative charged surface: 260.999	Volume: 266
Hydrophobic surface: 350.337	Hydrophilic surface: 159.768

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

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Parent related molecule:

MMs02845494
PUBCHEM-ZINC02004903