MMsINC Database Search


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MMsINC code: MMs02138030

Type: Neutral
Formula: C₁₂H₁₁ClO₅

SMILES:

Clc1cc2c(OC(O)(CC2=O)C(OCC)=O)cc1

InChI:

InChI=1/C12H11ClO5/c1-2-17-11(15)12(16)6-9(14)8-5-7(13)3-4-10(8)18-12/h3-5,16H,2,6H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8529 kcal/mol

Physical Properties
Molecular Weight: 270.668 g/mol	logS: -3.09402	SlogP: 1.5569	Reactive groups: 0

Topological Properties
Globularity: 0.110978	Sterimol/B1: 2.23987	Sterimol/B2: 3.33787	Sterimol/B3: 5.27859
Sterimol/B4: 5.42525	Sterimol/L: 15.217

Surface and Volume Properties
Accessible surface: 468.613	Positive charged surface: 243.751	Negative charged surface: 224.862	Volume: 225.375
Hydrophobic surface: 332.103	Hydrophilic surface: 136.51

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.