MMsINC Database Search


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MMsINC code: MMs00825838

Type: Ionized
Formula: C₁₂H₁₃O₄-

SMILES:

OC(=O)CC(Cc1ccccc1C)C(=O)[O-]

InChI:

InChI=1/C12H14O4/c1-8-4-2-3-5-9(8)6-10(12(15)16)7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5875 kcal/mol

Physical Properties
Molecular Weight: 221.232 g/mol	logS: -1.78436	SlogP: 0.37829	Reactive groups: 0

Topological Properties
Globularity: 0.113732	Sterimol/B1: 2.20273	Sterimol/B2: 3.24271	Sterimol/B3: 3.58516
Sterimol/B4: 6.65034	Sterimol/L: 12.7053

Surface and Volume Properties
Accessible surface: 417.367	Positive charged surface: 213.019	Negative charged surface: 204.348	Volume: 210.25
Hydrophobic surface: 265.434	Hydrophilic surface: 151.933

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:

MMs00825837
CHEMBRIDGE-ZINC05009762