MMsINC Database Search


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MMsINC code: MMs01502527

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C21H17NO3/c1-24-18-8-9-19-16(13-25-20(19)12-18)11-21(23)22-17-7-6-14-4-2-3-5-15(14)10-17/h2-10,12-13H,11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2925 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -6.78993	SlogP: 4.77577	Reactive groups: 0

Topological Properties
Globularity: 0.0535713	Sterimol/B1: 2.52572	Sterimol/B2: 2.73397	Sterimol/B3: 4.37091
Sterimol/B4: 7.95185	Sterimol/L: 16.6891

Surface and Volume Properties
Accessible surface: 596.558	Positive charged surface: 355.637	Negative charged surface: 224.928	Volume: 319.25
Hydrophobic surface: 536.205	Hydrophilic surface: 60.353

Pharmacophoric Properties
Hydrogen bond donors: 1	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.