MMsINC Database Search


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MMsINC code: MMs01927687

Type: Neutral
Formula: C₂₁H₁₅NO₃

SMILES:

O\1c2c(ccc(OCc3ccccc3)c2)C(=O)/C/1=C\c1ccncc1

InChI:

InChI=1/C21H15NO3/c23-21-18-7-6-17(24-14-16-4-2-1-3-5-16)13-19(18)25-20(21)12-15-8-10-22-11-9-15/h1-13H,14H2/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.68 kcal/mol

Physical Properties
Molecular Weight: 329.355 g/mol	logS: -5.10863	SlogP: 4.5432	Reactive groups: 1

Topological Properties
Globularity: 0.0276429	Sterimol/B1: 3.43741	Sterimol/B2: 3.61374	Sterimol/B3: 3.6458
Sterimol/B4: 6.96986	Sterimol/L: 19.1655

Surface and Volume Properties
Accessible surface: 605.323	Positive charged surface: 359.736	Negative charged surface: 245.586	Volume: 314.75
Hydrophobic surface: 534.146	Hydrophilic surface: 71.177

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.