MMsINC Database Search


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MMsINC code: MMs00760761

Type: Ionized
Formula: C₁₈H₁₉O₅-

SMILES:

O1c2c(ccc(OCC=C(C)C)c2)C(C)=C(CCC(=O)[O-])C1=O

InChI:

InChI=1/C18H20O5/c1-11(2)8-9-22-13-4-5-14-12(3)15(6-7-17(19)20)18(21)23-16(14)10-13/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8175 kcal/mol

Physical Properties
Molecular Weight: 315.345 g/mol	logS: -4.33853	SlogP: 2.2542	Reactive groups: 0

Topological Properties
Globularity: 0.0284477	Sterimol/B1: 2.14248	Sterimol/B2: 3.12103	Sterimol/B3: 3.54104
Sterimol/B4: 6.53277	Sterimol/L: 19.6462

Surface and Volume Properties
Accessible surface: 587.98	Positive charged surface: 340.054	Negative charged surface: 247.926	Volume: 306
Hydrophobic surface: 407.64	Hydrophilic surface: 180.34

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

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Parent related molecule:

MMs00760760
CHEMBRIDGE-ZINC04046645