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MMsINC code: MMs02805151

Type: Tautomer
Formula: C₁₇H₂₀O₅

SMILES:

O(CC)C(=O)\C=C\c1cc(cc(c1)\C=C/C(OCC)=O)CO

InChI:

InChI=1/C17H20O5/c1-3-21-16(19)7-5-13-9-14(11-15(10-13)12-18)6-8-17(20)22-4-2/h5-11,18H,3-4,12H2,1-2H3/b7-5-,8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4832 kcal/mol

Physical Properties
Molecular Weight: 304.342 g/mol	logS: -3.58542	SlogP: 2.5979	Reactive groups: 0

Topological Properties
Globularity: 0.0971303	Sterimol/B1: 3.22003	Sterimol/B2: 3.44238	Sterimol/B3: 4.2135
Sterimol/B4: 8.82049	Sterimol/L: 15.9067

Surface and Volume Properties
Accessible surface: 606.355	Positive charged surface: 405.346	Negative charged surface: 201.009	Volume: 301.25
Hydrophobic surface: 426.468	Hydrophilic surface: 179.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs02805150
PUBCHEM-ZINC01433179