MMsINC Database Search


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MMsINC code: MMs01738230

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O\1c2c(ccc(OC)c2)C(=O)/C/1=C/c1ccc(cc1)C

InChI:

InChI=1/C17H14O3/c1-11-3-5-12(6-4-11)9-16-17(18)14-8-7-13(19-2)10-15(14)20-16/h3-10H,1-2H3/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3977 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -5.07279	SlogP: 3.61982	Reactive groups: 1

Topological Properties
Globularity: 0.00581734	Sterimol/B1: 2.37595	Sterimol/B2: 2.38046	Sterimol/B3: 2.5208
Sterimol/B4: 7.12564	Sterimol/L: 16.1786

Surface and Volume Properties
Accessible surface: 506.978	Positive charged surface: 309.902	Negative charged surface: 197.076	Volume: 260
Hydrophobic surface: 450.391	Hydrophilic surface: 56.587

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.