MMsINC Database Search


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

MMsINC code: MMs02494052

Type: Ionized
Formula: C₁₉H₁₆ClO₅-

SMILES:

Clc1cc(O)c2c(C(C)=C(Oc3ccccc3)C2CCC(=O)[O-])c1O

InChI:

InChI=1/C19H17ClO5/c1-10-16-17(14(21)9-13(20)18(16)24)12(7-8-15(22)23)19(10)25-11-5-3-2-4-6-11/h2-6,9,12,21,24H,7-8H2,1H3,(H,22,23)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.253 kcal/mol

Physical Properties
Molecular Weight: 359.785 g/mol	logS: -4.10875	SlogP: 3.1885	Reactive groups: 0

Topological Properties
Globularity: 0.227804	Sterimol/B1: 2.27909	Sterimol/B2: 2.39592	Sterimol/B3: 5.96472
Sterimol/B4: 8.95196	Sterimol/L: 15.1663

Surface and Volume Properties
Accessible surface: 561.584	Positive charged surface: 266.626	Negative charged surface: 294.957	Volume: 321.375
Hydrophobic surface: 408.724	Hydrophilic surface: 152.86

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs02494051
NCID-ZINC05757485