MMsINC Database Search


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

MMsINC code: MMs00302085

Type: Neutral
Formula: C₁₇H₁₁ClO₃

SMILES:

Clc1cc(ccc1)-c1oc(cc1)\C=C\C(=O)c1occc1

InChI:

InChI=1/C17H11ClO3/c18-13-4-1-3-12(11-13)16-9-7-14(21-16)6-8-15(19)17-5-2-10-20-17/h1-11H/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9315 kcal/mol

Physical Properties
Molecular Weight: 298.725 g/mol	logS: -6.59612	SlogP: 5.0891	Reactive groups: 1

Topological Properties
Globularity: 1.7289e-07	Sterimol/B1: 2.09818	Sterimol/B2: 2.0982	Sterimol/B3: 2.5343
Sterimol/B4: 7.83083	Sterimol/L: 17.8543

Surface and Volume Properties
Accessible surface: 547.586	Positive charged surface: 231.421	Negative charged surface: 316.164	Volume: 275.125
Hydrophobic surface: 500.624	Hydrophilic surface: 46.962

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.