MMsINC Database Search


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

MMsINC code: MMs00789310

Type: Neutral
Formula: C₁₈H₁₃ClO₄

SMILES:

Clc1ccc(cc1)C(Oc1c2c(OC(=O)C=C2C)cc(c1)C)=O

InChI:

InChI=1/C18H13ClO4/c1-10-7-14-17(11(2)9-16(20)22-14)15(8-10)23-18(21)12-3-5-13(19)6-4-12/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.67 kcal/mol

Physical Properties
Molecular Weight: 328.751 g/mol	logS: -6.42367	SlogP: 4.18992	Reactive groups: 0

Topological Properties
Globularity: 0.0806372	Sterimol/B1: 2.30789	Sterimol/B2: 3.52634	Sterimol/B3: 3.94262
Sterimol/B4: 8.786	Sterimol/L: 15.4145

Surface and Volume Properties
Accessible surface: 539.18	Positive charged surface: 251.139	Negative charged surface: 288.041	Volume: 290.25
Hydrophobic surface: 445.24	Hydrophilic surface: 93.94

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.