MMsINC Database Search


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MMsINC code: MMs00606504

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(c1ccc(NC(=O)Cc2ccccc2OC)cc1)c1ccccc1

InChI:

InChI=1/C21H19NO3/c1-24-20-10-6-5-7-16(20)15-21(23)22-17-11-13-19(14-12-17)25-18-8-3-2-4-9-18/h2-14H,15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.945 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -5.24943	SlogP: 4.66867	Reactive groups: 0

Topological Properties
Globularity: 0.0857273	Sterimol/B1: 1.969	Sterimol/B2: 3.05373	Sterimol/B3: 5.15007
Sterimol/B4: 6.78371	Sterimol/L: 17.3288

Surface and Volume Properties
Accessible surface: 625.889	Positive charged surface: 400.735	Negative charged surface: 225.155	Volume: 329.75
Hydrophobic surface: 588.08	Hydrophilic surface: 37.809

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.