MMsINC Database Search


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MMsINC code: MMs02372155

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(Cc1ccccc1)c1cc(C=O)c(N)cc1OCc1ccccc1

InChI:

InChI=1/C21H19NO3/c22-19-12-21(25-15-17-9-5-2-6-10-17)20(11-18(19)13-23)24-14-16-7-3-1-4-8-16/h1-13H,14-15,22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.831 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -4.74843	SlogP: 4.7721	Reactive groups: 1

Topological Properties
Globularity: 0.11337	Sterimol/B1: 2.49674	Sterimol/B2: 3.61709	Sterimol/B3: 3.61935
Sterimol/B4: 11.2554	Sterimol/L: 13.0425

Surface and Volume Properties
Accessible surface: 633.01	Positive charged surface: 373.354	Negative charged surface: 259.655	Volume: 329.875
Hydrophobic surface: 504.143	Hydrophilic surface: 128.867

Pharmacophoric Properties
Hydrogen bond donors: 1	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.