MMsINC Database Search


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MMsINC code: MMs02092931

Type: Neutral
Formula: C₁₁H₁₁ClO₅

SMILES:

Clc1ccc(OC(C(OC)=O)C(OC)=O)cc1

InChI:

InChI=1/C11H11ClO5/c1-15-10(13)9(11(14)16-2)17-8-5-3-7(12)4-6-8/h3-6,9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1285 kcal/mol

Physical Properties
Molecular Weight: 258.657 g/mol	logS: -2.98589	SlogP: 1.4334	Reactive groups: 0

Topological Properties
Globularity: 0.0896098	Sterimol/B1: 2.05794	Sterimol/B2: 2.78242	Sterimol/B3: 3.7438
Sterimol/B4: 7.40964	Sterimol/L: 14.3473

Surface and Volume Properties
Accessible surface: 474.489	Positive charged surface: 282.876	Negative charged surface: 191.614	Volume: 220.625
Hydrophobic surface: 397.909	Hydrophilic surface: 76.58

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

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.