MMsINC Database Search


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MMsINC code: MMs02322225

Type: Ionized
Formula: C₁₂H₁₃O₃-

SMILES:

O(CC(=O)[O-])c1ccccc1C\C=C\C

InChI:

InChI=1/C12H14O3/c1-2-3-6-10-7-4-5-8-11(10)15-9-12(13)14/h2-5,7-8H,6,9H2,1H3,(H,13,14)/p-1/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2122 kcal/mol

Physical Properties
Molecular Weight: 205.233 g/mol	logS: -3.18011	SlogP: 0.93387	Reactive groups: 0

Topological Properties
Globularity: 0.122694	Sterimol/B1: 2.16634	Sterimol/B2: 4.28811	Sterimol/B3: 4.80062
Sterimol/B4: 6.47258	Sterimol/L: 11.3564

Surface and Volume Properties
Accessible surface: 443.033	Positive charged surface: 256.413	Negative charged surface: 186.62	Volume: 207.75
Hydrophobic surface: 328.146	Hydrophilic surface: 114.887

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:

MMs02322224
NCID-ZINC01689813