MMsINC Database Search


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MMsINC code: MMs00917014

Type: Ionized
Formula: C₁₇H₁₅O₅-

SMILES:

O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CCC(=O)[O-])C1=O

InChI:

InChI=1/C17H16O5/c1-8-10(3)21-14-7-15-13(6-12(8)14)9(2)11(17(20)22-15)4-5-16(18)19/h6-7H,4-5H2,1-3H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8162 kcal/mol

Physical Properties
Molecular Weight: 299.302 g/mol	logS: -5.05031	SlogP: 2.27224	Reactive groups: 0

Topological Properties
Globularity: 0.0305039	Sterimol/B1: 2.00307	Sterimol/B2: 2.75192	Sterimol/B3: 3.50391
Sterimol/B4: 6.77456	Sterimol/L: 16.4477

Surface and Volume Properties
Accessible surface: 523.013	Positive charged surface: 285.923	Negative charged surface: 231.688	Volume: 277
Hydrophobic surface: 360.37	Hydrophilic surface: 162.643

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00917013
CHEMDIV-ZINC03881778