MMsINC Database Search


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

MMsINC code: MMs01980576

Type: Neutral
Formula: C₁₇H₁₁ClO₄

SMILES:

Clc1ccccc1C=1Oc2c(cccc2)C(=O)C=1OC(=O)C

InChI:

InChI=1/C17H11ClO4/c1-10(19)21-17-15(20)12-7-3-5-9-14(12)22-16(17)11-6-2-4-8-13(11)18/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9029 kcal/mol

Physical Properties
Molecular Weight: 314.724 g/mol	logS: -5.67233	SlogP: 3.847	Reactive groups: 1

Topological Properties
Globularity: 0.0801986	Sterimol/B1: 2.49912	Sterimol/B2: 3.52097	Sterimol/B3: 4.04107
Sterimol/B4: 7.87558	Sterimol/L: 13.8305

Surface and Volume Properties
Accessible surface: 510.237	Positive charged surface: 250.529	Negative charged surface: 259.709	Volume: 275
Hydrophobic surface: 448.23	Hydrophilic surface: 62.007

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.