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MMsINC code: MMs02500467

Type: Neutral
Formula: C₁₂H₁₂O₅

SMILES:

O(C)c1ccc(cc1)\C=C/C(C(O)=O)C(O)=O

InChI:

InChI=1/C12H12O5/c1-17-9-5-2-8(3-6-9)4-7-10(11(13)14)12(15)16/h2-7,10H,1H3,(H,13,14)(H,15,16)/b7-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5695 kcal/mol

Physical Properties
Molecular Weight: 236.223 g/mol	logS: -1.97625	SlogP: 1.4938	Reactive groups: 0

Topological Properties
Globularity: 0.131078	Sterimol/B1: 3.34162	Sterimol/B2: 3.77145	Sterimol/B3: 4.13018
Sterimol/B4: 5.08322	Sterimol/L: 12.3331

Surface and Volume Properties
Accessible surface: 440.457	Positive charged surface: 269.934	Negative charged surface: 170.523	Volume: 213
Hydrophobic surface: 254.882	Hydrophilic surface: 185.575

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02500468
NCID-ZINC05810965