MMsINC Database Search


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MMsINC code: MMs01326217

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

O(CCOc1ccccc1)c1ccccc1C(O)=O

InChI:

InChI=1/C15H14O4/c16-15(17)13-8-4-5-9-14(13)19-11-10-18-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7576 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -3.24938	SlogP: 2.8426	Reactive groups: 0

Topological Properties
Globularity: 0.0538542	Sterimol/B1: 3.1897	Sterimol/B2: 3.47093	Sterimol/B3: 4.40049
Sterimol/B4: 4.86138	Sterimol/L: 15.9037

Surface and Volume Properties
Accessible surface: 503.804	Positive charged surface: 305.264	Negative charged surface: 198.54	Volume: 246.875
Hydrophobic surface: 410.405	Hydrophilic surface: 93.399

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01326218
ENAMINE-ZINC03243453