MMsINC Database Search


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MMsINC code: MMs03019972

Type: Ionized
Formula: C₁₂H₁₅O₄-

SMILES:

Oc1cccc(C(=O)[O-])c1C(O)CCCC

InChI:

InChI=1/C12H16O4/c1-2-3-6-9(13)11-8(12(15)16)5-4-7-10(11)14/h4-5,7,9,13-14H,2-3,6H2,1H3,(H,15,16)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5519 kcal/mol

Physical Properties
Molecular Weight: 223.248 g/mol	logS: -2.58322	SlogP: 1.0748	Reactive groups: 0

Topological Properties
Globularity: 0.077497	Sterimol/B1: 2.76274	Sterimol/B2: 3.91284	Sterimol/B3: 4.55025
Sterimol/B4: 5.17894	Sterimol/L: 13.6656

Surface and Volume Properties
Accessible surface: 435.409	Positive charged surface: 263.721	Negative charged surface: 171.688	Volume: 216
Hydrophobic surface: 277.938	Hydrophilic surface: 157.471

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03019971
PUBCHEM-ZINC03604406