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MMsINC code: MMs01730067

Type: Ionized
Formula: C₁₈H₁₉O₅-

SMILES:

O1c2c(C3=C(CCCCC3)C1=O)ccc(OC(C(=O)[O-])C)c2C

InChI:

InChI=1/C18H20O5/c1-10-15(22-11(2)17(19)20)9-8-13-12-6-4-3-5-7-14(12)18(21)23-16(10)13/h8-9,11H,3-7H2,1-2H3,(H,19,20)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3404 kcal/mol

Physical Properties
Molecular Weight: 315.345 g/mol	logS: -5.35632	SlogP: 2.14892	Reactive groups: 0

Topological Properties
Globularity: 0.0481298	Sterimol/B1: 2.5655	Sterimol/B2: 2.67195	Sterimol/B3: 4.73566
Sterimol/B4: 6.71416	Sterimol/L: 15.7648

Surface and Volume Properties
Accessible surface: 539.168	Positive charged surface: 331.822	Negative charged surface: 207.345	Volume: 297.875
Hydrophobic surface: 384.259	Hydrophilic surface: 154.909

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:

MMs01730066
IBS-ZINC00107614