MMsINC Database Search


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MMsINC code: MMs00842059

Type: Ionized
Formula: C₁₅H₁₃O₄-

SMILES:

o1c(ccc1COc1ccccc1\C=C\C)C(=O)[O-]

InChI:

InChI=1/C15H14O4/c1-2-5-11-6-3-4-7-13(11)18-10-12-8-9-14(19-12)15(16)17/h2-9H,10H2,1H3,(H,16,17)/p-1/b5-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8307 kcal/mol

Physical Properties
Molecular Weight: 257.265 g/mol	logS: -4.45114	SlogP: 2.5216	Reactive groups: 0

Topological Properties
Globularity: 0.0166728	Sterimol/B1: 1.969	Sterimol/B2: 2.53199	Sterimol/B3: 2.5819
Sterimol/B4: 9.17712	Sterimol/L: 14.7299

Surface and Volume Properties
Accessible surface: 508.883	Positive charged surface: 259.213	Negative charged surface: 249.67	Volume: 249.125
Hydrophobic surface: 385.29	Hydrophilic surface: 123.593

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:

MMs00842058
CHEMDIV-ZINC00216948