MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00812162

Type: Neutral
Formula: C₁₅H₁₁ClO₄

SMILES:

ClC=1C(=O)C(=O)c2c(cccc2)C=1/C(=C(\O)/C)/C(=O)C

InChI:

InChI=1/C15H11ClO4/c1-7(17)11(8(2)18)12-9-5-3-4-6-10(9)14(19)15(20)13(12)16/h3-6,17H,1-2H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1727 kcal/mol

Physical Properties
Molecular Weight: 290.702 g/mol	logS: -4.02534	SlogP: 2.9318	Reactive groups: 1

Topological Properties
Globularity: 0.294125	Sterimol/B1: 2.12946	Sterimol/B2: 4.01862	Sterimol/B3: 5.67972
Sterimol/B4: 5.76728	Sterimol/L: 11.1671

Surface and Volume Properties
Accessible surface: 448.17	Positive charged surface: 192.094	Negative charged surface: 256.075	Volume: 250.625
Hydrophobic surface: 300.828	Hydrophilic surface: 147.342

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.