MMsINC Database Search


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MMsINC code: MMs02844968

Type: Neutral
Formula: C₁₂H₁₃Cl₃O₄

SMILES:

Clc1cc(Cl)c(Cl)cc1OC(C(OC(CO)C)=O)C

InChI:

InChI=1/C12H13Cl3O4/c1-6(5-16)18-12(17)7(2)19-11-4-9(14)8(13)3-10(11)15/h3-4,6-7,16H,5H2,1-2H3/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6031 kcal/mol

Physical Properties
Molecular Weight: 327.591 g/mol	logS: -4.49818	SlogP: 3.3381	Reactive groups: 0

Topological Properties
Globularity: 0.0790866	Sterimol/B1: 3.14662	Sterimol/B2: 4.19402	Sterimol/B3: 4.23487
Sterimol/B4: 6.00302	Sterimol/L: 15.4921

Surface and Volume Properties
Accessible surface: 539.768	Positive charged surface: 251.219	Negative charged surface: 288.549	Volume: 266.25
Hydrophobic surface: 421.402	Hydrophilic surface: 118.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.