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MMsINC code: MMs02547026

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O(CC)c1cc(ccc1)-c1ccccc1C(O)=O

InChI:

InChI=1/C15H14O3/c1-2-18-12-7-5-6-11(10-12)13-8-3-4-9-14(13)15(16)17/h3-10H,2H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9436 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -4.15825	SlogP: 3.4505	Reactive groups: 0

Topological Properties
Globularity: 0.0824609	Sterimol/B1: 2.56821	Sterimol/B2: 3.91325	Sterimol/B3: 4.13963
Sterimol/B4: 5.62827	Sterimol/L: 14.7575

Surface and Volume Properties
Accessible surface: 472.783	Positive charged surface: 292.424	Negative charged surface: 177.667	Volume: 237.875
Hydrophobic surface: 366.934	Hydrophilic surface: 105.849

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

MMs02547027
OAKWOOD-ZINC02581009