MMsINC Database Search


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MMsINC code: MMs02273995

Type: Neutral
Formula: C₁₁H₁₁ClO₃

SMILES:

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

InChI:

InChI=1/C11H11ClO3/c1-15-11(14)7-6-10(13)8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2397 kcal/mol

Physical Properties
Molecular Weight: 226.659 g/mol	logS: -2.59609	SlogP: 2.4759	Reactive groups: 1

Topological Properties
Globularity: 0.0142855	Sterimol/B1: 2.37559	Sterimol/B2: 2.37564	Sterimol/B3: 3.66106
Sterimol/B4: 4.33439	Sterimol/L: 16.0027

Surface and Volume Properties
Accessible surface: 447.082	Positive charged surface: 250.852	Negative charged surface: 196.23	Volume: 207
Hydrophobic surface: 369.732	Hydrophilic surface: 77.35

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.