MMsINC Database Search


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MMsINC code: MMs00347731

Type: Ionized
Formula: C₁₂H₁₃O₄-

SMILES:

Oc1c(cc(cc1C)C(=O)CCC(=O)[O-])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1507 kcal/mol

Physical Properties
Molecular Weight: 221.232 g/mol	logS: -1.66891	SlogP: 0.72184	Reactive groups: 0

Topological Properties
Globularity: 0.0227555	Sterimol/B1: 2.3767	Sterimol/B2: 2.38158	Sterimol/B3: 2.50122
Sterimol/B4: 6.93337	Sterimol/L: 13.7942

Surface and Volume Properties
Accessible surface: 436.331	Positive charged surface: 247.061	Negative charged surface: 189.27	Volume: 211.75
Hydrophobic surface: 272.324	Hydrophilic surface: 164.007

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:

MMs00347730
ASINEX-ZINC04519860