MMsINC Database Search


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

MMsINC code: MMs00804704

Type: Neutral
Formula: C₁₉H₁₅ClO₅

SMILES:

Clc1cc2c(OC(=O)C(Cc3ccccc3)=C2C)cc1OCC(O)=O

InChI:

InChI=1/C19H15ClO5/c1-11-13-8-15(20)17(24-10-18(21)22)9-16(13)25-19(23)14(11)7-12-5-3-2-4-6-12/h2-6,8-9H,7,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.476 kcal/mol

Physical Properties
Molecular Weight: 358.777 g/mol	logS: -5.72087	SlogP: 3.73857	Reactive groups: 0

Topological Properties
Globularity: 0.0761488	Sterimol/B1: 2.78645	Sterimol/B2: 3.45887	Sterimol/B3: 4.51188
Sterimol/B4: 7.07884	Sterimol/L: 17.0089

Surface and Volume Properties
Accessible surface: 574.017	Positive charged surface: 288.758	Negative charged surface: 285.259	Volume: 313.25
Hydrophobic surface: 420.934	Hydrophilic surface: 153.083

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00804705
CHEMBRIDGE-ZINC04865372