MMsINC Database Search


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MMsINC code: MMs00478398

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O(C)c1ccc(OCc2ccccc2)cc1C=O

InChI:

InChI=1/C15H14O3/c1-17-15-8-7-14(9-13(15)10-16)18-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7944 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -3.25965	SlogP: 3.3531	Reactive groups: 1

Topological Properties
Globularity: 0.0573094	Sterimol/B1: 2.13573	Sterimol/B2: 3.61777	Sterimol/B3: 3.61806
Sterimol/B4: 6.78178	Sterimol/L: 16.0379

Surface and Volume Properties
Accessible surface: 490.617	Positive charged surface: 315.504	Negative charged surface: 175.114	Volume: 240.375
Hydrophobic surface: 416.829	Hydrophilic surface: 73.788

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