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MMsINC code: MMs02145012

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

Oc1cc(ccc1)\C=C\C(=O)CCC(O)=O

InChI:

InChI=1/C12H12O4/c13-10(6-7-12(15)16)5-4-9-2-1-3-11(14)8-9/h1-5,8,14H,6-7H2,(H,15,16)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8689 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -1.59334	SlogP: 1.8393	Reactive groups: 1

Topological Properties
Globularity: 0.00886035	Sterimol/B1: 2.37496	Sterimol/B2: 2.42847	Sterimol/B3: 2.55671
Sterimol/B4: 5.32179	Sterimol/L: 15.9758

Surface and Volume Properties
Accessible surface: 450.994	Positive charged surface: 255.031	Negative charged surface: 195.963	Volume: 208.75
Hydrophobic surface: 269.443	Hydrophilic surface: 181.551

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02145013
MAYBRIDGE-ZINC00165534