MMsINC Database Search


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MMsINC code: MMs02230357

Type: Ionized
Formula: C₁₃H₁₃O₄-

SMILES:

O(C)c1ccccc1\C=C\C(=O)CCC(=O)[O-]

InChI:

InChI=1/C13H14O4/c1-17-12-5-3-2-4-10(12)6-7-11(14)8-9-13(15)16/h2-7H,8-9H2,1H3,(H,15,16)/p-1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9044 kcal/mol

Physical Properties
Molecular Weight: 233.243 g/mol	logS: -2.26612	SlogP: 0.8076	Reactive groups: 1

Topological Properties
Globularity: 0.0235247	Sterimol/B1: 2.52816	Sterimol/B2: 2.529	Sterimol/B3: 2.93859
Sterimol/B4: 7.54015	Sterimol/L: 15.3426

Surface and Volume Properties
Accessible surface: 480.665	Positive charged surface: 291.457	Negative charged surface: 189.209	Volume: 226.375
Hydrophobic surface: 344.02	Hydrophilic surface: 136.645

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

search links for this molecule:

Parent related molecule:

MMs02230356
NCID-ZINC01569808