MMsINC Database Search


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MMsINC code: MMs01313227

Type: Ionized
Formula: C₁₂H₁₃O₄-

SMILES:

O(CCCC(=O)[O-])c1ccc(cc1)C(=O)C

InChI:

InChI=1/C12H14O4/c1-9(13)10-4-6-11(7-5-10)16-8-2-3-12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5447 kcal/mol

Physical Properties
Molecular Weight: 221.232 g/mol	logS: -2.08751	SlogP: 0.7981	Reactive groups: 0

Topological Properties
Globularity: 0.0149266	Sterimol/B1: 2.13715	Sterimol/B2: 2.38675	Sterimol/B3: 2.38833
Sterimol/B4: 5.38634	Sterimol/L: 16.306

Surface and Volume Properties
Accessible surface: 453.409	Positive charged surface: 258.729	Negative charged surface: 194.68	Volume: 212.25
Hydrophobic surface: 307.921	Hydrophilic surface: 145.488

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01313226
ENAMINE-ZINC03220805