MMsINC Database Search


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MMsINC code: MMs01876716

Type: Ionized
Formula: C₁₉H₁₅O₅-

SMILES:

O1c2c(ccc(OC(C(=O)[O-])c3ccccc3)c2)C(C)=C(C)C1=O

InChI:

InChI=1/C19H16O5/c1-11-12(2)19(22)24-16-10-14(8-9-15(11)16)23-17(18(20)21)13-6-4-3-5-7-13/h3-10,17H,1-2H3,(H,20,21)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.595 kcal/mol

Physical Properties
Molecular Weight: 323.324 g/mol	logS: -5.19292	SlogP: 2.3645	Reactive groups: 0

Topological Properties
Globularity: 0.0384015	Sterimol/B1: 2.36222	Sterimol/B2: 3.07021	Sterimol/B3: 4.74823
Sterimol/B4: 6.62474	Sterimol/L: 17.2413

Surface and Volume Properties
Accessible surface: 561.479	Positive charged surface: 287.742	Negative charged surface: 273.737	Volume: 301.375
Hydrophobic surface: 428.013	Hydrophilic surface: 133.466

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01876715
IBS-ZINC04040155