MMsINC Database Search


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MMsINC code: MMs01891736

Type: Ionized
Formula: C₁₈H₁₉O₅-

SMILES:

O1c2c(C(C)=C(CC(=O)[O-])C1=O)c(OCC=C(C)C)cc(c2)C

InChI:

InChI=1/C18H20O5/c1-10(2)5-6-22-14-7-11(3)8-15-17(14)12(4)13(9-16(19)20)18(21)23-15/h5,7-8H,6,9H2,1-4H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3702 kcal/mol

Physical Properties
Molecular Weight: 315.345 g/mol	logS: -4.93053	SlogP: 2.17252	Reactive groups: 0

Topological Properties
Globularity: 0.0645545	Sterimol/B1: 2.05784	Sterimol/B2: 3.15044	Sterimol/B3: 3.78932
Sterimol/B4: 11.0023	Sterimol/L: 14.6069

Surface and Volume Properties
Accessible surface: 568.879	Positive charged surface: 333.672	Negative charged surface: 235.208	Volume: 304.75
Hydrophobic surface: 416.076	Hydrophilic surface: 152.803

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs01891735
IBS-ZINC04749288