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MMsINC code: MMs02230354

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

Oc1ccccc1\C=C\C(=O)CCC(O)=O

InChI:

InChI=1/C12H12O4/c13-10(7-8-12(15)16)6-5-9-3-1-2-4-11(9)14/h1-6,14H,7-8H2,(H,15,16)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6589 kcal/mol

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

Topological Properties
Globularity: 0.00941381	Sterimol/B1: 2.38117	Sterimol/B2: 2.46733	Sterimol/B3: 2.55583
Sterimol/B4: 5.8865	Sterimol/L: 15.7183

Surface and Volume Properties
Accessible surface: 444.605	Positive charged surface: 250.484	Negative charged surface: 194.121	Volume: 208.25
Hydrophobic surface: 270.057	Hydrophilic surface: 174.548

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

MMs02230355
NCID-ZINC01569806