MMsINC Database Search


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MMsINC code: MMs02705842

Type: Neutral
Formula: C₁₀H₉ClO₂

SMILES:

Clc1cc(\C=C(\C=O)/C)c(O)cc1

InChI:

InChI=1/C10H9ClO2/c1-7(6-12)4-8-5-9(11)2-3-10(8)13/h2-6,13H,1H3/b7-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1242 kcal/mol

Physical Properties
Molecular Weight: 196.633 g/mol	logS: -2.2861	SlogP: 2.6478	Reactive groups: 1

Topological Properties
Globularity: 0.0481403	Sterimol/B1: 2.5814	Sterimol/B2: 2.83271	Sterimol/B3: 4.09228
Sterimol/B4: 5.43593	Sterimol/L: 11.0628

Surface and Volume Properties
Accessible surface: 382.343	Positive charged surface: 184.941	Negative charged surface: 197.401	Volume: 177.875
Hydrophobic surface: 284.414	Hydrophilic surface: 97.929

Pharmacophoric Properties
Hydrogen bond donors: 1	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.