MMsINC Database Search


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MMsINC code: MMs03302397

Type: Ionized
Formula: C₁₂H₁₃O₄-

SMILES:

Oc1ccc(cc1C(=O)CCCC(=O)[O-])C

InChI:

InChI=1/C12H14O4/c1-8-5-6-11(14)9(7-8)10(13)3-2-4-12(15)16/h5-7,14H,2-4H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0921 kcal/mol

Physical Properties
Molecular Weight: 221.232 g/mol	logS: -2.02366	SlogP: 0.80352	Reactive groups: 0

Topological Properties
Globularity: 0.0205028	Sterimol/B1: 2.1583	Sterimol/B2: 2.39268	Sterimol/B3: 2.5207
Sterimol/B4: 7.13044	Sterimol/L: 14.2761

Surface and Volume Properties
Accessible surface: 437.695	Positive charged surface: 248.999	Negative charged surface: 188.696	Volume: 210.25
Hydrophobic surface: 279.102	Hydrophilic surface: 158.593

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:

MMs03302396
PUBCHEM-ZINC05542029