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MMsINC code: MMs01331533

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

O(c1ccc(OCC(O)=O)cc1)c1ccccc1

InChI:

InChI=1/C14H12O4/c15-14(16)10-17-11-6-8-13(9-7-11)18-12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7198 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -3.21381	SlogP: 2.9423	Reactive groups: 0

Topological Properties
Globularity: 0.0676424	Sterimol/B1: 2.59284	Sterimol/B2: 3.18579	Sterimol/B3: 4.08572
Sterimol/B4: 5.06909	Sterimol/L: 16.2621

Surface and Volume Properties
Accessible surface: 472.19	Positive charged surface: 268.106	Negative charged surface: 204.084	Volume: 228.625
Hydrophobic surface: 360.467	Hydrophilic surface: 111.723

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01331534
ENAMINE-ZINC03252551