MMsINC Database Search


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MMsINC code: MMs02145013

Type: Ionized
Formula: C₁₂H₁₁O₄-

SMILES:

Oc1cc(ccc1)\C=C\C(=O)CCC(=O)[O-]

InChI:

InChI=1/C12H12O4/c13-10(6-7-12(15)16)5-4-9-2-1-3-11(14)8-9/h1-5,8,14H,6-7H2,(H,15,16)/p-1/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1692 kcal/mol

Physical Properties
Molecular Weight: 219.216 g/mol	logS: -1.85379	SlogP: 0.5046	Reactive groups: 1

Topological Properties
Globularity: 0.0185125	Sterimol/B1: 2.41087	Sterimol/B2: 2.53671	Sterimol/B3: 3.02654
Sterimol/B4: 5.23859	Sterimol/L: 15.9228

Surface and Volume Properties
Accessible surface: 447.747	Positive charged surface: 234.855	Negative charged surface: 212.892	Volume: 208
Hydrophobic surface: 268.862	Hydrophilic surface: 178.885

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02145012
MAYBRIDGE-ZINC00165534