MMsINC Database Search


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MMsINC code: MMs02631676

Type: Ionized
Formula: C₁₂H₁₁O₄-

SMILES:

O(CC(=O)[O-])c1cc2CC(C)C(=O)c2cc1

InChI:

InChI=1/C12H12O4/c1-7-4-8-5-9(16-6-11(13)14)2-3-10(8)12(7)15/h2-3,5,7H,4,6H2,1H3,(H,13,14)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6004 kcal/mol

Physical Properties
Molecular Weight: 219.216 g/mol	logS: -2.26402	SlogP: 0.19017	Reactive groups: 0

Topological Properties
Globularity: 0.0426174	Sterimol/B1: 2.50632	Sterimol/B2: 3.24478	Sterimol/B3: 3.53725
Sterimol/B4: 4.6521	Sterimol/L: 14.0195

Surface and Volume Properties
Accessible surface: 426.207	Positive charged surface: 238.776	Negative charged surface: 187.431	Volume: 200.125
Hydrophobic surface: 263.205	Hydrophilic surface: 163.002

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02631675
PUBCHEM-ZINC00074821