MMsINC Database Search


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MMsINC code: MMs02675422

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

o1cccc1C(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C13H12O3/c1-2-15-11-7-5-10(6-8-11)13(14)12-4-3-9-16-12/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5369 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -3.58685	SlogP: 2.9093	Reactive groups: 0

Topological Properties
Globularity: 0.0093172	Sterimol/B1: 2.40701	Sterimol/B2: 2.45076	Sterimol/B3: 3.71048
Sterimol/B4: 5.48229	Sterimol/L: 14.7414

Surface and Volume Properties
Accessible surface: 442.148	Positive charged surface: 249.202	Negative charged surface: 192.946	Volume: 211
Hydrophobic surface: 373.801	Hydrophilic surface: 68.347

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.