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MMsINC code: MMs01877622

Type: Ionized
Formula: C₁₇H₁₇O₅-

SMILES:

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

InChI:

InChI=1/C17H18O5/c1-10(2)9-21-12-4-5-13-11(3)14(6-7-16(18)19)17(20)22-15(13)8-12/h4-5,8H,1,6-7,9H2,2-3H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7679 kcal/mol

Physical Properties
Molecular Weight: 301.318 g/mol	logS: -3.69468	SlogP: 1.8641	Reactive groups: 0

Topological Properties
Globularity: 0.0221058	Sterimol/B1: 2.03319	Sterimol/B2: 2.45779	Sterimol/B3: 3.82324
Sterimol/B4: 6.6007	Sterimol/L: 18.5257

Surface and Volume Properties
Accessible surface: 554.391	Positive charged surface: 308.038	Negative charged surface: 246.353	Volume: 289.5
Hydrophobic surface: 357.359	Hydrophilic surface: 197.032

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:

MMs01877621
IBS-ZINC04045412