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MMsINC code: MMs03908806

Type: Neutral
Formula: C₁₁H₉ClO₂

SMILES:

Clc1ccc(cc1)\C=C\C=C/C(O)=O

InChI:

InChI=1/C11H9ClO2/c12-10-7-5-9(6-8-10)3-1-2-4-11(13)14/h1-8H,(H,13,14)/b3-1+,4-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.986 kcal/mol

Physical Properties
Molecular Weight: 208.644 g/mol	logS: -3.72711	SlogP: 2.994	Reactive groups: 0

Topological Properties
Globularity: 0.00251579	Sterimol/B1: 2.097	Sterimol/B2: 2.30439	Sterimol/B3: 2.64961
Sterimol/B4: 5.33214	Sterimol/L: 13.7246

Surface and Volume Properties
Accessible surface: 407.377	Positive charged surface: 177.254	Negative charged surface: 230.123	Volume: 192.375
Hydrophobic surface: 319.727	Hydrophilic surface: 87.65

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03908807
PUBCHEM-ZINC06975050