MMsINC Database Search


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MMsINC code: MMs00712866

Type: Neutral
Formula: C₁₁H₉ClO₃

SMILES:

Clc1cc(cc(OC)c1OCC#C)C=O

InChI:

InChI=1/C11H9ClO3/c1-3-4-15-11-9(12)5-8(7-13)6-10(11)14-2/h1,5-7H,4H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7057 kcal/mol

Physical Properties
Molecular Weight: 224.643 g/mol	logS: -3.14469	SlogP: 2.17311	Reactive groups: 1

Topological Properties
Globularity: 0.0349079	Sterimol/B1: 2.40163	Sterimol/B2: 2.48621	Sterimol/B3: 2.79752
Sterimol/B4: 8.22423	Sterimol/L: 13.6328

Surface and Volume Properties
Accessible surface: 434.826	Positive charged surface: 229.169	Negative charged surface: 205.657	Volume: 205.375
Hydrophobic surface: 335.449	Hydrophilic surface: 99.377

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.