MMsINC Database Search


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MMsINC code: MMs03420844

Type: Neutral
Formula: C₁₃H₁₃ClO₅

SMILES:

Clc1cc(C(OCC)=O)c(O)c2c1CC(OC2=O)C

InChI:

InChI=1/C13H13ClO5/c1-3-18-12(16)8-5-9(14)7-4-6(2)19-13(17)10(7)11(8)15/h5-6,15H,3-4H2,1-2H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0017 kcal/mol

Physical Properties
Molecular Weight: 284.695 g/mol	logS: -3.35897	SlogP: 2.32367	Reactive groups: 0

Topological Properties
Globularity: 0.020338	Sterimol/B1: 2.75966	Sterimol/B2: 2.85701	Sterimol/B3: 4.3542
Sterimol/B4: 5.57998	Sterimol/L: 15.8724

Surface and Volume Properties
Accessible surface: 489.098	Positive charged surface: 294.819	Negative charged surface: 194.279	Volume: 243.5
Hydrophobic surface: 323.144	Hydrophilic surface: 165.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.