MMsINC Database Search


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MMsINC code: MMs00319154

Type: Ionized
Formula: C₁₁H₁₁O₄-

SMILES:

O(CC=C)c1ccc(cc1OC)C(=O)[O-]

InChI:

InChI=1/C11H12O4/c1-3-6-15-9-5-4-8(11(12)13)7-10(9)14-2/h3-5,7H,1,6H2,2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7148 kcal/mol

Physical Properties
Molecular Weight: 207.205 g/mol	logS: -2.21172	SlogP: 0.6235	Reactive groups: 0

Topological Properties
Globularity: 0.028325	Sterimol/B1: 2.46747	Sterimol/B2: 2.57706	Sterimol/B3: 2.70412
Sterimol/B4: 7.61916	Sterimol/L: 13.9126

Surface and Volume Properties
Accessible surface: 431.775	Positive charged surface: 251.967	Negative charged surface: 179.807	Volume: 199
Hydrophobic surface: 269.288	Hydrophilic surface: 162.487

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

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Parent related molecule:

MMs00319153
ASINEX-ZINC04219210