MMsINC Database Search


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MMsINC code: MMs00839490

Type: Ionized
Formula: C₁₄H₁₃O₅-

SMILES:

O1c2c(ccc(O)c2C)C(C)=C(CCC(=O)[O-])C1=O

InChI:

InChI=1/C14H14O5/c1-7-9-3-5-11(15)8(2)13(9)19-14(18)10(7)4-6-12(16)17/h3,5,15H,4,6H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.242 kcal/mol

Physical Properties
Molecular Weight: 261.253 g/mol	logS: -2.92964	SlogP: 0.92322	Reactive groups: 0

Topological Properties
Globularity: 0.0445977	Sterimol/B1: 2.22323	Sterimol/B2: 2.60419	Sterimol/B3: 3.53923
Sterimol/B4: 6.63114	Sterimol/L: 14.3797

Surface and Volume Properties
Accessible surface: 457.784	Positive charged surface: 249.866	Negative charged surface: 207.918	Volume: 238
Hydrophobic surface: 274.794	Hydrophilic surface: 182.99

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00839489
CHEMDIV-ZINC00205277