MMsINC Database Search


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MMsINC code: MMs03522631

Type: Neutral
Formula: C₉H₉ClO₄

SMILES:

Clc1c(O)c(C(OC)=O)c(cc1O)C

InChI:

InChI=1/C9H9ClO4/c1-4-3-5(11)7(10)8(12)6(4)9(13)14-2/h3,11-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3304 kcal/mol

Physical Properties
Molecular Weight: 216.62 g/mol	logS: -2.25092	SlogP: 1.84622	Reactive groups: 0

Topological Properties
Globularity: 0.0591911	Sterimol/B1: 2.21527	Sterimol/B2: 2.98157	Sterimol/B3: 3.18331
Sterimol/B4: 7.15355	Sterimol/L: 11.5674

Surface and Volume Properties
Accessible surface: 397.888	Positive charged surface: 228.671	Negative charged surface: 169.218	Volume: 182.875
Hydrophobic surface: 279.267	Hydrophilic surface: 118.621

Pharmacophoric Properties
Hydrogen bond donors: 2	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.