MMsINC Database Search


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MMsINC code: MMs01795633

Type: Ionized
Formula: C₁₆H₁₇O₅-

SMILES:

O1c2c(ccc(OCCCC)c2)C(C)=C(CC(=O)[O-])C1=O

InChI:

InChI=1/C16H18O5/c1-3-4-7-20-11-5-6-12-10(2)13(9-15(17)18)16(19)21-14(12)8-11/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3778 kcal/mol

Physical Properties
Molecular Weight: 289.307 g/mol	logS: -4.34378	SlogP: 1.698	Reactive groups: 0

Topological Properties
Globularity: 0.0231341	Sterimol/B1: 2.74946	Sterimol/B2: 3.68983	Sterimol/B3: 4.1582
Sterimol/B4: 4.48183	Sterimol/L: 18.2955

Surface and Volume Properties
Accessible surface: 532.366	Positive charged surface: 320.202	Negative charged surface: 212.164	Volume: 275.5
Hydrophobic surface: 368.646	Hydrophilic surface: 163.72

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:

MMs01795632
IBS-ZINC02149537